General Information of the Compound
| Compound ID |
CP0962244
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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)-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)-21-(3-amino-3-oxopropyl)-9,18-bis(4-aminobutyl)-15-(3-guanidinopropyl)-3-(4-hydroxybenzyl)-6-((R)-1-hydroxyethyl)-12,24-diisobutyl-27,30-dimethyl-1,4,7,10,13,16,19,22,25,28-decaoxo-2,5,8,11,14,17,20,23,26,29-decaazahentriacontanamido)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 |
C167H264N44O46
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| Molecular Weight |
3624.211
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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)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
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| InChI |
InChI=1S/C167H264N44O46/c1-84(2)68-117(154(244)184-87(7)139(229)183-88(8)141(231)208-127-81-177-80-105(127)146(236)193-111(40-19-24-63-170)150(240)206-120(72-95-48-52-99(216)53-49-95)158(248)191-108-45-29-37-103(108)144(234)201-124(76-129(174)219)160(250)207-126(78-135(227)228)161(251)205-118(69-85(3)4)156(246)187-97(34-17-22-61-168)75-131(221)188-110(39-18-23-62-169)147(237)181-82-132(222)179-67-60-130(220)209-138(92(12)214)166(256)257)203-153(243)115(56-58-128(173)218)196-148(238)112(41-20-25-64-171)194-149(239)114(47-31-66-180-167(175)176)195-157(247)119(70-86(5)6)204-151(241)113(42-21-26-65-172)197-164(254)136(90(10)212)210-163(253)122(73-96-50-54-100(217)55-51-96)200-143(233)102-36-28-44-107(102)190-152(242)116(57-59-133(223)224)198-165(255)137(91(11)213)211-162(252)121(71-94-32-15-14-16-33-94)199-142(232)101-35-27-43-106(101)189-140(230)89(9)185-155(245)125(77-134(225)226)202-145(235)104-38-30-46-109(104)192-159(249)123(186-93(13)215)74-98-79-178-83-182-98/h14-16,32-33,48-55,79,83-92,97,101-127,136-138,177,212-214,216-217H,17-31,34-47,56-78,80-82,168-172H2,1-13H3,(H2,173,218)(H2,174,219)(H,178,182)(H,179,222)(H,181,237)(H,183,229)(H,184,244)(H,185,245)(H,186,215)(H,187,246)(H,188,221)(H,189,230)(H,190,242)(H,191,248)(H,192,249)(H,193,236)(H,194,239)(H,195,247)(H,196,238)(H,197,254)(H,198,255)(H,199,232)(H,200,233)(H,201,234)(H,202,235)(H,203,243)(H,204,241)(H,205,251)(H,206,240)(H,207,250)(H,208,231)(H,209,220)(H,210,253)(H,211,252)(H,223,224)(H,225,226)(H,227,228)(H,256,257)(H4,175,176,180)/t87-,88-,89-,90+,91+,92+,97?,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,136-,137-,138-/m0/s1
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| InChIKey |
AWZUXQBZPLHBSW-PAODXZOXSA-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