General Information of the Compound
| Compound ID |
CP0900147
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| Compound Name |
(2S,5S,12S,22S,23R)-2-((S)-2-((1S,2S)-2-((S)-2-((S)-2-((3S,4R)-4-((3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S,48S,51S)-1-((1S,2S)-2-((S)-2-acetamido-3-(1H-imidazol-5-yl)propanamido)cyclopentyl)-21-(2-amino-2-oxoethyl)-42-(3-amino-3-oxopropyl)-30,39-bis(4-aminobutyl)-12-benzyl-18-(2-carboxyethyl)-3-(carboxymethyl)-36-(3-guanidinopropyl)-24-(4-hydroxybenzyl)-15,27-bis((R)-1-hydroxyethyl)-33,45-diisobutyl-9-isopropyl-6,48,51-trimethyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49-heptadecaoxo-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-heptadecaazadopentacontanamido)pyrrolidine-3-carboxamido)-6-aminohexanamido)-3-(4-hydroxyphenyl)propanamido)cyclopentanecarboxamido)-4-amino-4-oxobutanamido)-8,12-bis(4-aminobutyl)-23-hydroxy-5-isobutyl-3,6,10,13,16,20-hexaoxo-4,7,11,14,17,21-hexaazatetracosane-1,22-dicarboxylic acid
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| Structure |
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| Formula |
C164H261N45O47
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| Molecular Weight |
3615.16
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| Canonical SMILES |
CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCCN)CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCC(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C
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| InChI |
InChI=1S/C164H261N45O47/c1-81(2)64-111(149(241)182-85(9)136(228)181-86(10)137(229)205-122-78-175-77-101(122)141(233)189-105(38-21-26-59-167)145(237)200-114(68-93-44-48-97(214)49-45-93)153(245)187-102-41-29-35-99(102)139(231)195-118(72-124(171)217)155(247)203-121(75-131(226)227)157(249)199-112(65-82(3)4)151(243)185-95(34-19-24-57-165)71-127(220)186-104(37-20-25-58-166)142(234)179-79-128(221)177-63-56-126(219)206-135(90(14)212)163(255)256)197-147(239)109(52-54-123(170)216)192-143(235)106(39-22-27-60-168)190-144(236)108(43-31-62-178-164(173)174)191-152(244)113(66-83(5)6)198-146(238)107(40-23-28-61-169)193-161(253)133(88(12)210)208-158(250)115(69-94-46-50-98(215)51-47-94)201-156(248)119(73-125(172)218)202-148(240)110(53-55-129(222)223)194-162(254)134(89(13)211)209-159(251)116(67-92-32-17-16-18-33-92)204-160(252)132(84(7)8)207-138(230)87(11)183-150(242)120(74-130(224)225)196-140(232)100-36-30-42-103(100)188-154(246)117(184-91(15)213)70-96-76-176-80-180-96/h16-18,32-33,44-51,76,80-90,95,99-122,132-135,175,210-212,214-215H,19-31,34-43,52-75,77-79,165-169H2,1-15H3,(H2,170,216)(H2,171,217)(H2,172,218)(H,176,180)(H,177,221)(H,179,234)(H,181,228)(H,182,241)(H,183,242)(H,184,213)(H,185,243)(H,186,220)(H,187,245)(H,188,246)(H,189,233)(H,190,236)(H,191,244)(H,192,235)(H,193,253)(H,194,254)(H,195,231)(H,196,232)(H,197,239)(H,198,238)(H,199,249)(H,200,237)(H,201,248)(H,202,240)(H,203,247)(H,204,252)(H,205,229)(H,206,219)(H,207,230)(H,208,250)(H,209,251)(H,222,223)(H,224,225)(H,226,227)(H,255,256)(H4,173,174,178)/t85-,86-,87-,88+,89+,90+,95?,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,132-,133-,134-,135-/m0/s1
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| InChIKey |
CHSVVUUWJXNQLO-XKOVSAHMSA-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: PT01361, Vasoactive intestinal polypeptide receptor 1
Protein ID: PT04077, Vasoactive intestinal polypeptide receptor 2