General Information of the Compound
| Compound ID |
CP0900141
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| Compound Name |
(2S,9S,12S,15S,22S,25S,28S,35S,38S,41S,48S,51S,54S,61S,64S,67S)-2,15,64-tris(2-amino-2-oxoethyl)-67-((2S,3R)-2-((S)-2-((1S,2S)-2-((S)-2-((S)-2-((R)-2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)-3-phenylpropanamido)-3-carboxypropanamido)propanamido)cyclopentanecarboxamido)-3-phenylpropanamido)-3-hydroxybutanamido)-41-(3-amino-3-oxopropyl)-25,28,45-tris(4-aminobutyl)-9-sec-butyl-48,54-bis(3-guanidinopropyl)-22,61-bis(4-hydroxybenzyl)-58-(1-hydroxyethyl)-6,19,38,51-tetraisobutyl-32-isopropyl-12,35-dimethyl-4,8,11,14,17,21,24,27,30,34,37,40,43,47,50,53,56,60,63,66-icosaoxo-3,7,10,13,16,20,23,26,29,33,36,39,42,46,49,52,55,59,62,65-icosaazanonahexacontane-1,69-dioic acid
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| Structure |
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| Formula |
C160H253N43O41
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| Molecular Weight |
3435.044
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CC(CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CC(NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CC(CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)C(C)O)C(C)C)C(=O)NC(CC(=O)N[C@@H](CC(N)=O)C(=O)O)CC(C)C
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| InChI |
InChI=1S/C160H253N43O41/c1-18-86(12)134(156(241)182-98(61-82(4)5)71-129(214)187-122(158(243)244)74-126(168)211)202-138(223)89(15)179-147(232)118(72-124(166)209)186-128(213)70-97(60-81(2)3)181-149(234)114(66-94-45-49-100(206)50-46-94)197-144(229)107(41-27-30-57-163)189-142(227)105(40-26-29-56-162)183-130(215)75-110(85(10)11)191-137(222)88(14)177-146(231)112(62-83(6)7)195-145(230)109(53-54-123(165)208)185-127(212)69-96(38-25-28-55-161)180-141(226)108(44-33-59-175-160(171)172)190-150(235)113(63-84(8)9)196-143(228)106(43-32-58-174-159(169)170)184-131(216)76-111(90(16)204)192-151(236)116(67-95-47-51-101(207)52-48-95)198-153(238)119(73-125(167)210)199-154(239)121(78-133(219)220)201-157(242)135(91(17)205)203-155(240)117(65-93-36-23-20-24-37-93)193-139(224)102-39-31-42-104(102)188-136(221)87(13)178-148(233)120(77-132(217)218)200-152(237)115(64-92-34-21-19-22-35-92)194-140(225)103(164)68-99-79-173-80-176-99/h19-24,34-37,45-52,79-91,96-98,102-122,134-135,204-207H,18,25-33,38-44,53-78,161-164H2,1-17H3,(H2,165,208)(H2,166,209)(H2,167,210)(H2,168,211)(H,173,176)(H,177,231)(H,178,233)(H,179,232)(H,180,226)(H,181,234)(H,182,241)(H,183,215)(H,184,216)(H,185,212)(H,186,213)(H,187,214)(H,188,221)(H,189,227)(H,190,235)(H,191,222)(H,192,236)(H,193,224)(H,194,225)(H,195,230)(H,196,228)(H,197,229)(H,198,238)(H,199,239)(H,200,237)(H,201,242)(H,202,223)(H,203,240)(H,217,218)(H,219,220)(H,243,244)(H4,169,170,174)(H4,171,172,175)/t86-,87-,88-,89-,90?,91+,96?,97?,98?,102-,103-,104-,105-,106-,107-,108-,109-,110?,111?,112-,113-,114-,115+,116-,117-,118-,119-,120-,121-,122-,134-,135-/m0/s1
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| InChIKey |
HPVYKTCCEFAWLR-QETWKUACSA-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