General Information of the Compound
Compound ID
CP0484503
Compound Name
(2S)-6-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,20S)-20-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-8-(4-aminobutyl)-2-methyl-3,6,9,17,21-pentaoxo-5-propan-2-yl-1,4,7,10,16-pentazacyclohenicosane-11-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]hexanoic acid
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Structure
Formula
C155H248N46O46
Molecular Weight
3491.965
Canonical SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(O)=O
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InChI
InChI=1S/C155H248N46O46/c1-17-79(12)122(150(243)192-101(59-76(6)7)139(232)188-105(64-113(161)209)128(221)172-70-117(213)176-98(153(246)247)36-23-27-53-158)199-147(240)111(72-203)196-142(235)107(66-115(163)211)189-138(231)100(58-75(4)5)185-140(233)102(61-85-39-43-88(206)44-40-85)186-133(226)92-35-24-28-54-169-116(212)50-48-97(129(222)174-80(13)125(218)197-120(77(8)9)148(241)182-93(131(224)178-92)34-22-26-52-157)181-135(228)96(47-49-112(160)208)180-130(223)91(33-21-25-51-156)177-132(225)94(37-29-55-170-154(164)165)179-137(230)99(57-74(2)3)184-134(227)95(38-30-56-171-155(166)167)183-151(244)123(82(15)204)200-144(237)103(62-86-41-45-89(207)46-42-86)187-141(234)106(65-114(162)210)190-143(236)109(68-119(216)217)194-152(245)124(83(16)205)201-145(238)104(60-84-31-19-18-20-32-84)193-149(242)121(78(10)11)198-126(219)81(14)175-136(229)108(67-118(214)215)191-146(239)110(71-202)195-127(220)90(159)63-87-69-168-73-173-87/h18-20,31-32,39-46,69,73-83,90-111,120-124,202-207H,17,21-30,33-38,47-68,70-72,156-159H2,1-16H3,(H2,160,208)(H2,161,209)(H2,162,210)(H2,163,211)(H,168,173)(H,169,212)(H,172,221)(H,174,222)(H,175,229)(H,176,213)(H,177,225)(H,178,224)(H,179,230)(H,180,223)(H,181,228)(H,182,241)(H,183,244)(H,184,227)(H,185,233)(H,186,226)(H,187,234)(H,188,232)(H,189,231)(H,190,236)(H,191,239)(H,192,243)(H,193,242)(H,194,245)(H,195,220)(H,196,235)(H,197,218)(H,198,219)(H,199,240)(H,200,237)(H,201,238)(H,214,215)(H,216,217)(H,246,247)(H4,164,165,170)(H4,166,167,171)/t79-,80-,81-,82+,83+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,120-,121-,122-,123-,124-/m0/s1
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InChIKey
FTEBEHTUXBXWJY-HBXFPQPYSA-N
Physicochemical Property
logP
-16.68866
Rotatable Bonds
106
Heavy Atom Count
247
Polar Areas
1535.2
Hydrogen Bond Donor Count
54
Hydrogen Bond Acceptor Count
50
Complexity
247

"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).

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PubChem ID
CID: 76313784
ChEMBL ID
CHEMBL3102924
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: PT04077, Vasoactive intestinal polypeptide receptor 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000386 Flp-In-CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
EC50 = 0.1 nM
 Bioactivity Info 
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   LI
   LO
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