General Information of the Compound
| Compound ID |
CP0941747
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S,9S,12S,15S,22S,25S,28S,35S,38S,41S,48S,51S,54S,61S,64S,67S,70S,73S,80S,83S)-2,15,64-tris(2-amino-2-oxoethyl)-83-((1S,2S)-2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)cyclopentanecarboxamido)-41-(3-amino-3-oxopropyl)-25,28,45-tris(4-aminobutyl)-73-benzyl-9-sec-butyl-67-(carboxymethyl)-48,54-bis(3-guanidinopropyl)-22,61-bis(4-hydroxybenzyl)-70-((R)-1-hydroxyethyl)-58-(1-hydroxyethyl)-6,19,38,51-tetraisobutyl-32,77-diisopropyl-12,35,80-trimethyl-4,8,11,14,17,21,24,27,30,34,37,40,43,47,50,53,56,60,63,66,69,72,75,79,82-pentacosaoxo-3,7,10,13,16,20,23,26,29,33,36,39,42,46,49,52,55,59,62,65,68,71,74,78,81-pentacosaazapentaoctacontane-1,85-dioic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C157H255N43O41
|
||||||||||||||||||
| Molecular Weight |
3401.027
|
||||||||||||||||||
| 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)CC(NC(=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(C)C)[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
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C157H255N43O41/c1-20-84(14)132(153(238)179-95(58-79(4)5)67-126(211)185-119(155(240)241)70-123(165)208)199-136(221)87(17)176-145(230)115(68-121(163)206)184-125(210)66-94(57-78(2)3)178-147(232)113(62-91-42-46-97(203)47-43-91)195-142(227)104(38-26-29-54-160)187-140(225)102(37-25-28-53-159)180-127(212)71-107(82(10)11)189-134(219)85(15)174-144(229)110(59-80(6)7)193-143(228)106(50-51-120(162)205)182-124(209)65-93(35-24-27-52-158)177-139(224)105(41-32-56-172-157(168)169)188-148(233)111(60-81(8)9)194-141(226)103(40-31-55-171-156(166)167)181-129(214)73-109(88(18)201)191-149(234)114(63-92-44-48-98(204)49-45-92)196-150(235)116(69-122(164)207)197-151(236)118(75-131(217)218)198-154(239)133(89(19)202)200-152(237)112(61-90-33-22-21-23-34-90)183-128(213)72-108(83(12)13)190-135(220)86(16)175-146(231)117(74-130(215)216)192-137(222)99-36-30-39-101(99)186-138(223)100(161)64-96-76-170-77-173-96/h21-23,33-34,42-49,76-89,93-95,99-119,132-133,201-204H,20,24-32,35-41,50-75,158-161H2,1-19H3,(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,181,214)(H,182,209)(H,183,213)(H,184,210)(H,185,211)(H,186,223)(H,187,225)(H,188,233)(H,189,219)(H,190,220)(H,191,234)(H,192,222)(H,193,228)(H,194,226)(H,195,227)(H,196,235)(H,197,236)(H,198,239)(H,199,221)(H,200,237)(H,215,216)(H,217,218)(H,240,241)(H4,166,167,171)(H4,168,169,172)/t84-,85-,86-,87-,88?,89+,93?,94?,95?,99-,100-,101-,102-,103-,104-,105-,106-,107?,108?,109?,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,132-,133-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
CUCSSNDOXGVZDL-PYFQRDJVSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01361, Vasoactive intestinal polypeptide receptor 1
Protein ID: PT04077, Vasoactive intestinal polypeptide receptor 2