General Information of the Compound
| Compound ID |
CP0446798
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| Compound Name |
(2S)-5-[[(5S)-5-[[(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-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methylpropanoyl]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]-6-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-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]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-(heptadecanoylamino)-5-oxopentanoic acid
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| Structure |
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| Formula |
C206H325N53O61
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| Molecular Weight |
4520.176
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| Canonical SMILES |
CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](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(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)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)NC(C)(C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)C(O)=O
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| InChI |
InChI=1S/C206H325N53O61/c1-19-21-22-23-24-25-26-27-28-29-30-31-32-39-67-156(271)228-134(201(317)318)71-77-155(270)217-82-47-44-61-127(230-178(294)130(69-75-153(211)268)233-175(291)126(60-43-46-81-208)232-189(305)145(105-262)247-183(299)136(89-110(5)6)238-186(302)142(96-164(282)283)243-190(306)147(107-264)249-197(313)167(117(14)266)253-188(304)139(92-119-55-37-34-38-56-119)244-196(312)166(116(13)265)251-159(274)101-222-172(288)129(68-74-152(210)267)250-203(320)206(17,18)254-171(287)123(209)94-121-98-216-108-224-121)177(293)242-141(95-163(280)281)185(301)235-132(72-78-161(276)277)180(296)234-131(70-76-154(212)269)179(295)231-128(62-48-83-218-204(214)215)174(290)226-114(11)170(286)229-125(59-42-45-80-207)176(292)237-135(88-109(3)4)182(298)240-138(91-118-53-35-33-36-54-118)187(303)252-165(112(9)20-2)195(311)236-133(73-79-162(278)279)181(297)241-140(93-120-97-219-124-58-41-40-57-122(120)124)184(300)239-137(90-111(7)8)192(308)255-205(15,16)202(319)227-113(10)169(285)221-99-157(272)220-102-160(275)256-84-49-63-148(256)193(309)248-146(106-263)191(307)246-144(104-261)173(289)223-100-158(273)225-115(12)198(314)258-86-51-65-150(258)200(316)259-87-52-66-151(259)199(315)257-85-50-64-149(257)194(310)245-143(103-260)168(213)284/h33-38,40-41,53-58,97-98,108-117,123,125-151,165-167,219,260-266H,19-32,39,42-52,59-96,99-107,207-209H2,1-18H3,(H2,210,267)(H2,211,268)(H2,212,269)(H2,213,284)(H,216,224)(H,217,270)(H,220,272)(H,221,285)(H,222,288)(H,223,289)(H,225,273)(H,226,290)(H,227,319)(H,228,271)(H,229,286)(H,230,294)(H,231,295)(H,232,305)(H,233,291)(H,234,296)(H,235,301)(H,236,311)(H,237,292)(H,238,302)(H,239,300)(H,240,298)(H,241,297)(H,242,293)(H,243,306)(H,244,312)(H,245,310)(H,246,307)(H,247,299)(H,248,309)(H,249,313)(H,250,320)(H,251,274)(H,252,303)(H,253,304)(H,254,287)(H,255,308)(H,276,277)(H,278,279)(H,280,281)(H,282,283)(H,317,318)(H4,214,215,218)/t112-,113-,114-,115-,116+,117+,123-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,165-,166-,167-/m0/s1
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| InChIKey |
GKZMPFPJSREESU-BLUKLBSTSA-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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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: PT02242, Gastric inhibitory polypeptide receptor
Protein ID: PT01473, Glucagon receptor