General Information of the Compound
| Compound ID |
CP0902829
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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-((1S,2S)-2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)cyclopentanecarboxamido)-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 |
C157H253N43O41
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| Molecular Weight |
3399.011
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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]1CCC[C@@H]1NC(=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/C157H253N43O41/c1-18-83(12)131(153(238)179-94(59-79(4)5)68-126(211)184-119(155(240)241)71-123(165)208)199-135(220)86(15)176-145(230)115(69-121(163)206)183-125(210)67-93(58-78(2)3)178-147(232)112(63-90-43-47-96(203)48-44-90)195-142(227)105(38-24-27-55-160)187-140(225)103(37-23-26-54-159)180-127(212)72-108(82(10)11)189-134(219)85(14)174-144(229)110(60-80(6)7)193-143(228)107(51-52-120(162)205)182-124(209)66-92(34-22-25-53-158)177-139(224)106(42-31-57-172-157(168)169)188-148(233)111(61-81(8)9)194-141(226)104(41-30-56-171-156(166)167)181-128(213)73-109(87(16)201)190-149(234)113(64-91-45-49-97(204)50-46-91)196-150(235)116(70-122(164)207)197-151(236)118(75-130(216)217)198-154(239)132(88(17)202)200-152(237)114(62-89-32-20-19-21-33-89)191-136(221)98-35-28-39-101(98)185-133(218)84(13)175-146(231)117(74-129(214)215)192-137(222)99-36-29-40-102(99)186-138(223)100(161)65-95-76-170-77-173-95/h19-21,32-33,43-50,76-88,92-94,98-119,131-132,201-204H,18,22-31,34-42,51-75,158-161H2,1-17H3,(H2,162,205)(H2,163,206)(H2,164,207)(H2,165,208)(H,170,173)(H,174,229)(H,175,231)(H,176,230)(H,177,224)(H,178,232)(H,179,238)(H,180,212)(H,181,213)(H,182,209)(H,183,210)(H,184,211)(H,185,218)(H,186,223)(H,187,225)(H,188,233)(H,189,219)(H,190,234)(H,191,221)(H,192,222)(H,193,228)(H,194,226)(H,195,227)(H,196,235)(H,197,236)(H,198,239)(H,199,220)(H,200,237)(H,214,215)(H,216,217)(H,240,241)(H4,166,167,171)(H4,168,169,172)/t83-,84-,85-,86-,87?,88+,92?,93?,94?,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108?,109?,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,131-,132-/m0/s1
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| InChIKey |
OQFADFSPBVQVTK-JKJXRGOUSA-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