General Information of the Compound
| Compound ID |
CP0941748
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| Compound Name |
(2S,12S,19S,22S)-22-((2S)-2-((1S,2S)-2-((2S)-2-((2S)-2-((3S,4R)-4-((7S,10S,13S,16S,19S,22S,29S,32S)-1-((1S,2S)-2-((S)-2-((2S,3R)-2-((S)-2-((1S,2S)-2-((S)-2-((S)-2-((1S,2S)-2-((S)-2-acetamido-3-(1H-imidazol-5-yl)propanamido)cyclopentanecarboxamido)-3-carboxypropanamido)propanamido)cyclopentanecarboxamido)-3-phenylpropanamido)-3-hydroxybutanamido)-4-carboxybutanamido)cyclopentyl)-22-(3-amino-3-oxopropyl)-10,19-bis(4-aminobutyl)-16-(3-guanidinopropyl)-3-(4-hydroxybenzyl)-7-((R)-1-hydroxyethyl)-13,25-diisobutyl-29,32-dimethyl-1,5,8,11,14,17,20,23,27,30-decaoxo-2,6,9,12,15,18,21,24,28,31-decaazatritriacontanamido)pyrrolidine-3-carboxamido)-6-aminohexanamido)-3-(4-hydroxyphenyl)propanamido)cyclopentanecarboxamido)-4-amino-4-oxobutanamido)-12,16-bis(4-aminobutyl)-2-((R)-1-hydroxyethyl)-19-isobutyl-4,8,11,14,18,21-hexaoxo-3,7,10,13,17,20-hexaazatetracosane-1,24-dioic acid
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| Structure |
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| Formula |
C169H268N44O46
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| Molecular Weight |
3652.265
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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]1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1CCC[C@@H]1C(=O)NC(CC(=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)NC(CC(=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)CC(C)C)[C@@H](C)O)Cc1ccc(O)cc1)[C@@H](C)O
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| InChI |
InChI=1S/C169H268N44O46/c1-86(2)68-100(76-133(223)185-89(7)143(233)186-90(8)145(235)210-129-83-179-82-109(129)150(240)197-115(40-19-24-63-172)155(245)208-123(73-98-50-54-104(219)55-51-98)161(251)195-112-45-29-37-107(112)148(238)204-126(78-131(176)221)163(253)209-128(80-139(231)232)164(254)207-121(69-87(3)4)159(249)189-99(34-17-22-61-170)75-134(224)192-114(39-18-23-62-171)151(241)183-84-136(226)181-67-60-132(222)211-142(94(12)216)168(258)259)191-152(242)119(56-58-130(175)220)200-153(243)116(41-20-25-64-173)198-154(244)118(47-31-66-182-169(177)178)199-160(250)122(70-88(5)6)206-156(246)117(42-21-26-65-174)201-166(256)140(92(10)214)212-135(225)77-101(71-97-48-52-103(218)53-49-97)190-146(236)105-35-27-44-111(105)194-157(247)120(57-59-137(227)228)202-167(257)141(93(11)215)213-165(255)124(72-96-32-15-14-16-33-96)203-147(237)106-36-28-43-110(106)193-144(234)91(9)187-158(248)127(79-138(229)230)205-149(239)108-38-30-46-113(108)196-162(252)125(188-95(13)217)74-102-81-180-85-184-102/h14-16,32-33,48-55,81,85-94,99-101,105-129,140-142,179,214-216,218-219H,17-31,34-47,56-80,82-84,170-174H2,1-13H3,(H2,175,220)(H2,176,221)(H,180,184)(H,181,226)(H,183,241)(H,185,223)(H,186,233)(H,187,248)(H,188,217)(H,189,249)(H,190,236)(H,191,242)(H,192,224)(H,193,234)(H,194,247)(H,195,251)(H,196,252)(H,197,240)(H,198,244)(H,199,250)(H,200,243)(H,201,256)(H,202,257)(H,203,237)(H,204,238)(H,205,239)(H,206,246)(H,207,254)(H,208,245)(H,209,253)(H,210,235)(H,211,222)(H,212,225)(H,213,255)(H,227,228)(H,229,230)(H,231,232)(H,258,259)(H4,177,178,182)/t89-,90-,91-,92+,93+,94+,99?,100?,101?,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,140-,141-,142-/m0/s1
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| InChIKey |
ORCMDRQKFMFBPG-BPHMEQMWSA-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