General Information of the Compound
| Compound ID |
CP0882344
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| Compound Name |
(4S)-5-[[2-[[(1S,2R)-1-[[(1S)-2-[[(1S,2R)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-5-amino-1-[[(1S)-4-amino-1-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S,2S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-3-amino-1-[[2-[[2-[(2S)-2-[[(1S)-2-[[(1S)-2-[[(1S,2R)-1-[[(1S)-1-[[(1S)-4-amino-1-[[(1S)-1-[[(1S)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-oxo-butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-2-hydroxy-propyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]carbamoyl]pentyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-3-carboxy-propyl]carbamoyl]-2-methyl-butyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-2-methyl-propyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-carboxy-propyl]carbamoyl]-3-carboxy-propyl]carbamoyl]-3-carboxy-propyl]carbamoyl]-3-methylsulfanyl-propyl]carbamoyl]-4-oxo-butyl]carbamoyl]pentyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-2-oxo-ethyl]amino]-4-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxo-pentanoic acid
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| Structure |
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| Formula |
C191H296N56O61S
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| Molecular Weight |
4384.867
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](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(=O)O)NC(=O)CNC(=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)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](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(N)=O)[C@@H](C)O
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| InChI |
InChI=1S/C191H296N56O61S/c1-16-96(10)151(185(305)228-121(55-62-148(271)272)170(290)234-129(77-104-81-209-109-38-24-23-37-107(104)109)175(295)231-124(71-92(2)3)172(292)218-111(40-26-28-65-193)164(284)235-130(79-139(197)258)159(279)212-83-140(259)210-86-143(262)247-69-32-44-136(247)183(303)240-133(88-249)181(301)239-135(90-251)182(302)246-153(99(13)253)187(307)227-113(42-30-67-207-190(201)202)162(282)221-116(49-56-137(195)256)166(286)217-112(41-29-66-206-189(199)200)163(283)229-123(155(198)275)74-103-45-47-106(255)48-46-103)244-177(297)127(75-101-33-19-17-20-34-101)233-173(293)125(72-93(4)5)230-165(285)114(43-31-68-208-191(203)204)226-184(304)150(95(8)9)243-156(276)97(11)215-160(280)118(52-59-145(265)266)222-168(288)119(53-60-146(267)268)223-169(289)120(54-61-147(269)270)224-171(291)122(63-70-309-15)225-167(287)117(50-57-138(196)257)220-161(281)110(39-25-27-64-192)219-179(299)132(87-248)238-174(294)126(73-94(6)7)232-176(296)131(80-149(273)274)236-180(300)134(89-250)241-188(308)154(100(14)254)245-178(298)128(76-102-35-21-18-22-36-102)237-186(306)152(98(12)252)242-142(261)85-213-158(278)115(51-58-144(263)264)216-141(260)84-211-157(277)108(194)78-105-82-205-91-214-105/h17-24,33-38,45-48,81-82,91-100,108,110-136,150-154,209,248-255H,16,25-32,39-44,49-80,83-90,192-194H2,1-15H3,(H2,195,256)(H2,196,257)(H2,197,258)(H2,198,275)(H,205,214)(H,210,259)(H,211,277)(H,212,279)(H,213,278)(H,215,280)(H,216,260)(H,217,286)(H,218,292)(H,219,299)(H,220,281)(H,221,282)(H,222,288)(H,223,289)(H,224,291)(H,225,287)(H,226,304)(H,227,307)(H,228,305)(H,229,283)(H,230,285)(H,231,295)(H,232,296)(H,233,293)(H,234,290)(H,235,284)(H,236,300)(H,237,306)(H,238,294)(H,239,301)(H,240,303)(H,241,308)(H,242,261)(H,243,276)(H,244,297)(H,245,298)(H,246,302)(H,263,264)(H,265,266)(H,267,268)(H,269,270)(H,271,272)(H,273,274)(H4,199,200,206)(H4,201,202,207)(H4,203,204,208)/t96-,97-,98+,99+,100+,108-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,150-,151-,152-,153-,154-/m0/s1
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| InChIKey |
SDQPWENSCDPIGR-HJRQUUCWSA-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: PT01356, Glucagon-like peptide 1 receptor
Protein ID: PT01611, Neuropeptide Y receptor type 2