General Information of the Compound
| Compound ID |
CP0902831
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| Compound Name |
(2S,9S,12S,15S,22S,25S,28S,35S,38S,41S,48S,51S,54S,61S,64S,67S,74S,77S,80S)-2,15,64-tris(2-amino-2-oxoethyl)-84-((R)-2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)-3-phenylpropanamido)-41-(3-amino-3-oxopropyl)-25,28,45-tris(4-aminobutyl)-74-benzyl-9-sec-butyl-67-(carboxymethyl)-48,54-bis(3-guanidinopropyl)-22,61-bis(4-hydroxybenzyl)-58,71-bis(1-hydroxyethyl)-6,19,38,51-tetraisobutyl-32,77-diisopropyl-12,35,80-trimethyl-4,8,11,14,17,21,24,27,30,34,37,40,43,47,50,53,56,60,63,66,69,73,76,79,82-pentacosaoxo-3,7,10,13,16,20,23,26,29,33,36,39,42,46,49,52,55,59,62,65,68,72,75,78,81-pentacosaazahexaoctacontane-1,86-dioic acid
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| Structure |
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| Formula |
C161H257N43O41
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| Molecular Weight |
3451.087
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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)CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CC(CC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)C(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/C161H257N43O41/c1-20-88(14)138(158(243)184-100(60-83(4)5)70-131(216)190-123(159(244)245)75-127(169)212)204-141(226)91(17)180-149(234)120(73-125(167)210)188-130(215)69-99(59-82(2)3)182-151(236)117(65-96-44-48-103(207)49-45-96)199-146(231)108(41-29-32-56-164)191-144(229)106(40-28-31-55-163)185-132(217)76-111(86(10)11)193-139(224)90(16)179-148(233)114(61-84(6)7)197-147(232)110(52-53-124(166)209)187-129(214)68-98(39-27-30-54-162)181-143(228)109(43-34-58-176-161(172)173)192-152(237)115(62-85(8)9)198-145(230)107(42-33-57-175-160(170)171)186-133(218)77-112(92(18)205)194-153(238)118(66-97-46-50-104(208)51-47-97)200-155(240)121(74-126(168)211)201-156(241)122(79-136(222)223)189-134(219)78-113(93(19)206)195-154(239)119(64-95-37-25-22-26-38-95)202-157(242)137(87(12)13)203-140(225)89(15)178-128(213)71-101(72-135(220)221)183-150(235)116(63-94-35-23-21-24-36-94)196-142(227)105(165)67-102-80-174-81-177-102/h21-26,35-38,44-51,80-93,98-101,105-123,137-138,205-208H,20,27-34,39-43,52-79,162-165H2,1-19H3,(H2,166,209)(H2,167,210)(H2,168,211)(H2,169,212)(H,174,177)(H,178,213)(H,179,233)(H,180,234)(H,181,228)(H,182,236)(H,183,235)(H,184,243)(H,185,217)(H,186,218)(H,187,214)(H,188,215)(H,189,219)(H,190,216)(H,191,229)(H,192,237)(H,193,224)(H,194,238)(H,195,239)(H,196,227)(H,197,232)(H,198,230)(H,199,231)(H,200,240)(H,201,241)(H,202,242)(H,203,225)(H,204,226)(H,220,221)(H,222,223)(H,244,245)(H4,170,171,175)(H4,172,173,176)/t88-,89-,90-,91-,92?,93?,98?,99?,100?,101?,105-,106-,107-,108-,109-,110-,111?,112?,113?,114-,115-,116+,117-,118-,119-,120-,121-,122-,123-,137-,138-/m0/s1
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| InChIKey |
FVGWXJAVIOMFRL-DGHGSUJYSA-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