General Information of the Compound
Compound ID
CP0467421
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)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,20S)-20-[[(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-(diaminomethylideneamino)pentanoyl]amino]-5-(4-aminobutyl)-8-(3-amino-3-oxopropyl)-2-[3-(diaminomethylideneamino)propyl]-3,6,9,17,21-pentaoxo-1,4,7,10,16-pentazacyclohenicosane-11-carbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]hexanoyl]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
C155H249N47O46
Molecular Weight
3506.98
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](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](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](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(C)C)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/C155H249N47O46/c1-15-79(10)122(150(244)193-101(60-76(4)5)139(233)189-105(65-113(162)210)128(222)173-71-117(214)177-99(153(247)248)37-22-27-55-159)200-147(241)111(73-204)197-142(236)107(67-115(164)212)190-138(232)100(59-75(2)3)186-140(234)102(62-85-40-44-88(207)45-41-85)187-134(228)93(34-20-25-53-157)180-131(225)94(35-21-26-54-158)184-148(242)120(77(6)7)198-125(219)80(11)175-129(223)91-36-23-28-56-170-116(213)51-49-98(136(230)181-95(38-29-57-171-154(165)166)132(226)179-92(33-19-24-52-156)130(224)182-97(135(229)178-91)48-50-112(161)209)183-133(227)96(39-30-58-172-155(167)168)185-151(245)123(82(13)205)201-144(238)103(63-86-42-46-89(208)47-43-86)188-141(235)106(66-114(163)211)191-143(237)109(69-119(217)218)195-152(246)124(83(14)206)202-145(239)104(61-84-31-17-16-18-32-84)194-149(243)121(78(8)9)199-126(220)81(12)176-137(231)108(68-118(215)216)192-146(240)110(72-203)196-127(221)90(160)64-87-70-169-74-174-87/h16-18,31-32,40-47,70,74-83,90-111,120-124,203-208H,15,19-30,33-39,48-69,71-73,156-160H2,1-14H3,(H2,161,209)(H2,162,210)(H2,163,211)(H2,164,212)(H,169,174)(H,170,213)(H,173,222)(H,175,223)(H,176,231)(H,177,214)(H,178,229)(H,179,226)(H,180,225)(H,181,230)(H,182,224)(H,183,227)(H,184,242)(H,185,245)(H,186,234)(H,187,228)(H,188,235)(H,189,233)(H,190,232)(H,191,237)(H,192,240)(H,193,244)(H,194,243)(H,195,246)(H,196,221)(H,197,236)(H,198,219)(H,199,220)(H,200,241)(H,201,238)(H,202,239)(H,215,216)(H,217,218)(H,247,248)(H4,165,166,171)(H4,167,168,172)/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
RFFRERQAKOWDMH-HBXFPQPYSA-N
Physicochemical Property
logP
-17.60576
Rotatable Bonds
108
Heavy Atom Count
248
Polar Areas
1561.22
Hydrogen Bond Donor Count
55
Hydrogen Bond Acceptor Count
51
Complexity
248

"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: 91898612
ChEMBL ID
CHEMBL3102923
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 = 1.16 nM
 Bioactivity Info 
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