General Information of the Compound
| Compound ID |
CP0859775
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| Compound Name |
(2S,12S,19S,22S)-22-((S)-2-((1S,2S)-2-((S)-2-((S)-2-((3S,4R)-4-((3S,6S,9R,13S,16S,19S,22S,26S,29S,32S,35S,38S,41S,44S,47S,50S,53S)-1-((1S,2S)-2-((S)-2-acetamido-3-(1H-imidazol-5-yl)propanamido)cyclopentyl)-22-(2-amino-2-oxoethyl)-44-(3-amino-3-oxopropyl)-32,41-bis(4-aminobutyl)-13-benzyl-19-(2-carboxyethyl)-3-(carboxymethyl)-38-(3-guanidinopropyl)-26-(4-hydroxybenzyl)-16,29-bis((R)-1-hydroxyethyl)-35,47-diisobutyl-9-isopropyl-6,50,53-trimethyl-1,4,7,11,14,17,20,24,27,30,33,36,39,42,45,48,51-heptadecaoxo-2,5,8,12,15,18,21,25,28,31,34,37,40,43,46,49,52-heptadecaazatetrapentacontanamido)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 |
C166H265N45O47
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| Molecular Weight |
3643.214
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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](CC(=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)CC(=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/C166H265N45O47/c1-83(2)64-115(153(245)184-87(9)140(232)183-88(10)142(234)208-125-80-177-79-104(125)145(237)194-108(38-21-26-59-169)150(242)206-120(69-96-46-50-101(217)51-47-96)157(249)192-105-41-29-35-102(105)143(235)201-122(74-128(174)220)159(251)207-124(77-136(230)231)160(252)205-116(65-84(3)4)155(247)187-97(34-19-24-57-167)72-130(222)189-107(37-20-25-58-168)146(238)181-81-133(225)179-63-56-129(221)209-139(92(14)214)165(257)258)203-152(244)112(52-54-126(172)218)197-148(240)109(39-22-27-60-170)195-149(241)111(43-31-62-180-166(175)176)196-156(248)117(66-85(5)6)204-151(243)110(40-23-28-61-171)198-163(255)137(90(12)212)210-162(254)119(68-95-44-48-100(216)49-45-95)190-131(223)73-98(71-127(173)219)188-147(239)113(53-55-134(226)227)199-164(256)138(91(13)213)211-161(253)118(67-94-32-17-16-18-33-94)191-132(224)75-114(86(7)8)200-141(233)89(11)185-154(246)123(76-135(228)229)202-144(236)103-36-30-42-106(103)193-158(250)121(186-93(15)215)70-99-78-178-82-182-99/h16-18,32-33,44-51,78,82-92,97-98,102-125,137-139,177,212-214,216-217H,19-31,34-43,52-77,79-81,167-171H2,1-15H3,(H2,172,218)(H2,173,219)(H2,174,220)(H,178,182)(H,179,225)(H,181,238)(H,183,232)(H,184,245)(H,185,246)(H,186,215)(H,187,247)(H,188,239)(H,189,222)(H,190,223)(H,191,224)(H,192,249)(H,193,250)(H,194,237)(H,195,241)(H,196,248)(H,197,240)(H,198,255)(H,199,256)(H,200,233)(H,201,235)(H,202,236)(H,203,244)(H,204,243)(H,205,252)(H,206,242)(H,207,251)(H,208,234)(H,209,221)(H,210,254)(H,211,253)(H,226,227)(H,228,229)(H,230,231)(H,257,258)(H4,175,176,180)/t87-,88-,89-,90+,91+,92+,97?,98-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114+,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,137-,138-,139-/m0/s1
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| InChIKey |
ZGURTURZDKENSF-HPCXZISPSA-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