General Information of the Compound
| Compound ID |
CP0495447
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| Compound Name |
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C219H340N64O64S
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| Molecular Weight |
4925.58
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
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| InChI |
InChI=1S/C219H340N64O64S/c1-22-112(16)173(211(342)260-141(65-72-169(304)305)191(322)268-151(90-121-96-242-128-44-30-29-43-126(121)128)198(329)263-143(81-105(2)3)193(324)248-130(46-32-34-75-221)183(314)270-153(93-163(226)295)200(331)249-131(47-35-76-238-216(228)229)184(315)269-152(92-123-98-237-104-245-123)199(330)266-148(88-119-51-55-124(290)56-52-119)197(328)262-145(83-107(6)7)195(326)271-154(94-164(227)296)201(332)265-147(85-109(10)11)203(334)280-172(111(14)15)210(341)283-176(116(20)289)213(344)259-133(49-37-78-240-218(232)233)182(313)253-136(60-67-161(224)293)187(318)247-132(48-36-77-239-217(230)231)186(317)274-156(215(346)347)89-120-53-57-125(291)58-54-120)281-204(335)149(86-117-39-25-23-26-40-117)267-194(325)144(82-106(4)5)261-185(316)134(50-38-79-241-219(234)235)258-209(340)171(110(12)13)279-177(308)113(17)246-180(311)138(62-69-166(298)299)254-189(320)139(63-70-167(300)301)255-190(321)140(64-71-168(302)303)256-192(323)142(73-80-348-21)257-188(319)137(61-68-162(225)294)252-181(312)129(45-31-33-74-220)250-207(338)158(101-285)276-196(327)146(84-108(8)9)264-202(333)155(95-170(306)307)272-208(339)159(102-286)277-214(345)175(115(19)288)282-205(336)150(87-118-41-27-24-28-42-118)273-212(343)174(114(18)287)278-165(297)99-243-179(310)135(59-66-160(223)292)251-206(337)157(100-284)275-178(309)127(222)91-122-97-236-103-244-122/h23-30,39-44,51-58,96-98,103-116,127,129-159,171-176,242,284-291H,22,31-38,45-50,59-95,99-102,220-222H2,1-21H3,(H2,223,292)(H2,224,293)(H2,225,294)(H2,226,295)(H2,227,296)(H,236,244)(H,237,245)(H,243,310)(H,246,311)(H,247,318)(H,248,324)(H,249,331)(H,250,338)(H,251,337)(H,252,312)(H,253,313)(H,254,320)(H,255,321)(H,256,323)(H,257,319)(H,258,340)(H,259,344)(H,260,342)(H,261,316)(H,262,328)(H,263,329)(H,264,333)(H,265,332)(H,266,330)(H,267,325)(H,268,322)(H,269,315)(H,270,314)(H,271,326)(H,272,339)(H,273,343)(H,274,317)(H,275,309)(H,276,327)(H,277,345)(H,278,297)(H,279,308)(H,280,334)(H,281,335)(H,282,336)(H,283,341)(H,298,299)(H,300,301)(H,302,303)(H,304,305)(H,306,307)(H,346,347)(H4,228,229,238)(H4,230,231,239)(H4,232,233,240)(H4,234,235,241)/t112-,113-,114+,115+,116+,127-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149?,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,171-,172-,173-,174-,175-,176-/m0/s1
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| InChIKey |
FMOBKUHELCHCKY-KALAAKLTSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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| PubChem ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01725, Glucagon receptor
Protein ID: PT01356, Glucagon-like peptide 1 receptor
Protein ID: PT01611, Neuropeptide Y receptor type 2