2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxobutyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;1-cyclohexyl-2-(furan-3-yl)-N-[(2S)-1-(5-hydroxy-1-methylindol-3-yl)-3-oxobutan-2-yl]benzimidazole-5-carboxamide

C66H70N8O10 — CID 158376214

IUPAC2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxobutyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;1-cyclohexyl-2-(furan-3-yl)-N-[(2S)-1-(5-hydroxy-1-methylindol-3-yl)-3-oxobutan-2-yl]benzimidazole-5-carboxamide
SMILESCC(=O)[C@H](Cc1cn(C)c2ccc(O)cc12)NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1.CC(=O)[C@H](Cc1cn(C)c2ccc(OC(C)(C)C(=O)O)cc12)NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1
InChIInChI=1S/C35H38N4O6.C31H32N4O4/c1-21(40)28(17-24-19-38(4)30-13-11-26(18-27(24)30)45-35(2,3)34(42)43)37-33(41)22-10-12-31-29(16-22)36-32(23-14-15-44-20-23)39(31)25-8-6-5-7-9-25;1-19(36)26(15-22-17-34(2)28-11-9-24(37)16-25(22)28)33-31(38)20-8-10-29-27(14-20)32-30(21-12-13-39-18-21)35(29)23-6-4-3-5-7-23/h10-16,18-20,25,28H,5-9,17H2,1-4H3,(H,37,41)(H,42,43);8-14,16-18,23,26,37H,3-7,15H2,1-2H3,(H,33,38)/t28-;26-/m00/s1
InChIKeyGVFQCJMTTJATSE-AUJUAMIJSA-N
MW1135.33 g/mol
LogP12.39
Rot. Bonds17

About 2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxobutyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;1-cyclohexyl-2-(furan-3-yl)-N-[(2S)-1-(5-hydroxy-1-methylindol-3-yl)-3-oxobutan-2-yl]benzimidazole-5-carboxamide

2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxobutyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;1-cyclohexyl-2-(furan-3-yl)-N-[(2S)-1-(5-hydroxy-1-methylindol-3-yl)-3-oxobutan-2-yl]benzimidazole-5-carboxamide (PubChem CID 158376214) has the molecular formula C66H70N8O10 and a molecular weight of 1135.33 g/mol. Its IUPAC name is 2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxobutyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;1-cyclohexyl-2-(furan-3-yl)-N-[(2S)-1-(5-hydroxy-1-methylindol-3-yl)-3-oxobutan-2-yl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxobutyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;1-cyclohexyl-2-(furan-3-yl)-N-[(2S)-1-(5-hydroxy-1-methylindol-3-yl)-3-oxobutan-2-yl]benzimidazole-5-carboxamide
PubChem CID158376214
Molecular FormulaC66H70N8O10
Molecular Weight1135.33 g/mol
Exact Mass1134.52
IUPAC Name2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxobutyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;1-cyclohexyl-2-(furan-3-yl)-N-[(2S)-1-(5-hydroxy-1-methylindol-3-yl)-3-oxobutan-2-yl]benzimidazole-5-carboxamide
SMILESCC(=O)[C@H](Cc1cn(C)c2ccc(O)cc12)NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1.CC(=O)[C@H](Cc1cn(C)c2ccc(OC(C)(C)C(=O)O)cc12)NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1
InChIInChI=1S/C35H38N4O6.C31H32N4O4/c1-21(40)28(17-24-19-38(4)30-13-11-26(18-27(24)30)45-35(2,3)34(42)43)37-33(41)22-10-12-31-29(16-22)36-32(23-14-15-44-20-23)39(31)25-8-6-5-7-9-25;1-19(36)26(15-22-17-34(2)28-11-9-24(37)16-25(22)28)33-31(38)20-8-10-29-27(14-20)32-30(21-12-13-39-18-21)35(29)23-6-4-3-5-7-23/h10-16,18-20,25,28H,5-9,17H2,1-4H3,(H,37,41)(H,42,43);8-14,16-18,23,26,37H,3-7,15H2,1-2H3,(H,33,38)/t28-;26-/m00/s1
InChIKeyGVFQCJMTTJATSE-AUJUAMIJSA-N
XLogP12.39
TPSA230.88 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001135.33
LogP ≤ 512.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxobutyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;1-cyclohexyl-2-(furan-3-yl)-N-[(2S)-1-(5-hydroxy-1-methylindol-3-yl)-3-oxobutan-2-yl]benzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-[5-(carboxymethyloxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 491062
methyl (2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate
CID 491127
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 491128
3-{(S)-2-Carboxy-2-[(1-cyclohexyl-2-furan-3-yl-1H-benzoimidazole-5-carbonyl)-amino]-ethyl}-1H-indole-5-carboxylic acid
CID 491140
(2S)-3-(5-carbamoyl-1H-indol-3-yl)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 491141
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid
CID 491142
(2S)-3-(5-amino-1H-indol-3-yl)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 491145
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-[5-(oxaloamino)-1H-indol-3-yl]propanoic acid
CID 491146
N-[(1S)-2-amino-1-[(5-hydroxy-1H-indol-3-yl)methyl]-2-oxo-ethyl]-1-cyclohexyl-2-(3-furyl)benzimidazole-5-carboxamide
CID 491179
N-[(1S)-1-(2-aminothiazol-4-yl)-2-(5-hydroxy-1-methyl-indol-3-yl)ethyl]-1-cyclohexyl-2-(3-furyl)benzimidazole-5-carboxamide
CID 491202
(S)-2-(1-Cyclohexyl-2-(furan-3-yl)-1H-benzo[d]imidazole-5-carboxamido)-3-(1H-indol-3-yl)propanoic acid
CID 490750
(S)-3-[5-(1-Carboxy-1-methyl-ethoxy)-1H-indol-3-yl]-2-[(1-cyclohexyl-2-furan-3-yl-1H-benzoimidazole-5-carbonyl)-amino]-propionic acid
CID 491132

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxobutyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;1-cyclohexyl-2-(furan-3-yl)-N-[(2S)-1-(5-hydroxy-1-methylindol-3-yl)-3-oxobutan-2-yl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxobutyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;1-cyclohexyl-2-(furan-3-yl)-N-[(2S)-1-(5-hydroxy-1-methylindol-3-yl)-3-oxobutan-2-yl]benzimidazole-5-carboxamide (CID 158376214) is 2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxobutyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;1-cyclohexyl-2-(furan-3-yl)-N-[(2S)-1-(5-hydroxy-1-methylindol-3-yl)-3-oxobutan-2-yl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxobutyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;1-cyclohexyl-2-(furan-3-yl)-N-[(2S)-1-(5-hydroxy-1-methylindol-3-yl)-3-oxobutan-2-yl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxobutyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;1-cyclohexyl-2-(furan-3-yl)-N-[(2S)-1-(5-hydroxy-1-methylindol-3-yl)-3-oxobutan-2-yl]benzimidazole-5-carboxamide is CC(=O)[C@H](Cc1cn(C)c2ccc(O)cc12)NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1.CC(=O)[C@H](Cc1cn(C)c2ccc(OC(C)(C)C(=O)O)cc12)NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1.
What is the InChIKey of 2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxobutyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;1-cyclohexyl-2-(furan-3-yl)-N-[(2S)-1-(5-hydroxy-1-methylindol-3-yl)-3-oxobutan-2-yl]benzimidazole-5-carboxamide?
The InChIKey is GVFQCJMTTJATSE-AUJUAMIJSA-N. The full InChI is InChI=1S/C35H38N4O6.C31H32N4O4/c1-21(40)28(17-24-19-38(4)30-13-11-26(18-27(24)30)45-35(2,3)34(42)43)37-33(41)22-10-12-31-29(16-22)36-32(23-14-15-44-20-23)39(31)25-8-6-5-7-9-25;1-19(36)26(15-22-17-34(2)28-11-9-24(37)16-25(22)28)33-31(38)20-8-10-29-27(14-20)32-30(21-12-13-39-18-21)35(29)23-6-4-3-5-7-23/h10-16,18-20,25,28H,5-9,17H2,1-4H3,(H,37,41)(H,42,43);8-14,16-18,23,26,37H,3-7,15H2,1-2H3,(H,33,38)/t28-;26-/m00/s1.
What are the key properties of 2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxobutyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;1-cyclohexyl-2-(furan-3-yl)-N-[(2S)-1-(5-hydroxy-1-methylindol-3-yl)-3-oxobutan-2-yl]benzimidazole-5-carboxamide?
2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxobutyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;1-cyclohexyl-2-(furan-3-yl)-N-[(2S)-1-(5-hydroxy-1-methylindol-3-yl)-3-oxobutan-2-yl]benzimidazole-5-carboxamide has a molecular weight of 1135.33 g/mol, XLogP of 12.39, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxobutyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;1-cyclohexyl-2-(furan-3-yl)-N-[(2S)-1-(5-hydroxy-1-methylindol-3-yl)-3-oxobutan-2-yl]benzimidazole-5-carboxamide is sourced from PubChem (CID 158376214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).