2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1-methylindol-3-yl)propanoate

C66H70N8O12 — CID 158606950

IUPAC2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1-methylindol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cn(C)c2ccc(O)cc12)NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1.COC(=O)[C@H](Cc1cn(C)c2ccc(OC(C)(C)C(=O)O)cc12)NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1
InChIInChI=1S/C35H38N4O7.C31H32N4O5/c1-35(2,34(42)43)46-25-11-13-29-26(18-25)23(19-38(29)3)17-28(33(41)44-4)37-32(40)21-10-12-30-27(16-21)36-31(22-14-15-45-20-22)39(30)24-8-6-5-7-9-24;1-34-17-21(24-16-23(36)9-11-27(24)34)15-26(31(38)39-2)33-30(37)19-8-10-28-25(14-19)32-29(20-12-13-40-18-20)35(28)22-6-4-3-5-7-22/h10-16,18-20,24,28H,5-9,17H2,1-4H3,(H,37,40)(H,42,43);8-14,16-18,22,26,36H,3-7,15H2,1-2H3,(H,33,37)/t28-;26-/m00/s1
InChIKeyHWIPPZVHSVSASC-AUJUAMIJSA-N
MW1167.33 g/mol
LogP11.56
Rot. Bonds17

About 2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1-methylindol-3-yl)propanoate

2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1-methylindol-3-yl)propanoate (PubChem CID 158606950) has the molecular formula C66H70N8O12 and a molecular weight of 1167.33 g/mol. Its IUPAC name is 2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1-methylindol-3-yl)propanoate.

Molecular Properties

Compound Name2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1-methylindol-3-yl)propanoate
PubChem CID158606950
Molecular FormulaC66H70N8O12
Molecular Weight1167.33 g/mol
Exact Mass1166.51
IUPAC Name2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1-methylindol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cn(C)c2ccc(O)cc12)NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1.COC(=O)[C@H](Cc1cn(C)c2ccc(OC(C)(C)C(=O)O)cc12)NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1
InChIInChI=1S/C35H38N4O7.C31H32N4O5/c1-35(2,34(42)43)46-25-11-13-29-26(18-25)23(19-38(29)3)17-28(33(41)44-4)37-32(40)21-10-12-30-27(16-21)36-31(22-14-15-45-20-22)39(30)24-8-6-5-7-9-24;1-34-17-21(24-16-23(36)9-11-27(24)34)15-26(31(38)39-2)33-30(37)19-8-10-28-25(14-19)32-29(20-12-13-40-18-20)35(28)22-6-4-3-5-7-22/h10-16,18-20,24,28H,5-9,17H2,1-4H3,(H,37,40)(H,42,43);8-14,16-18,22,26,36H,3-7,15H2,1-2H3,(H,33,37)/t28-;26-/m00/s1
InChIKeyHWIPPZVHSVSASC-AUJUAMIJSA-N
XLogP11.56
TPSA249.34 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001167.33
LogP ≤ 511.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1-methylindol-3-yl)propanoate with MolForge

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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
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-[5-(methanesulfonamido)-1H-indol-3-yl]propanoic acid
CID 491147
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
(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-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1-methylindol-3-yl)propanoate?
The IUPAC name of 2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1-methylindol-3-yl)propanoate (CID 158606950) is 2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1-methylindol-3-yl)propanoate.
What is the SMILES notation for 2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1-methylindol-3-yl)propanoate?
The canonical SMILES for 2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1-methylindol-3-yl)propanoate is COC(=O)[C@H](Cc1cn(C)c2ccc(O)cc12)NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1.COC(=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-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1-methylindol-3-yl)propanoate?
The InChIKey is HWIPPZVHSVSASC-AUJUAMIJSA-N. The full InChI is InChI=1S/C35H38N4O7.C31H32N4O5/c1-35(2,34(42)43)46-25-11-13-29-26(18-25)23(19-38(29)3)17-28(33(41)44-4)37-32(40)21-10-12-30-27(16-21)36-31(22-14-15-45-20-22)39(30)24-8-6-5-7-9-24;1-34-17-21(24-16-23(36)9-11-27(24)34)15-26(31(38)39-2)33-30(37)19-8-10-28-25(14-19)32-29(20-12-13-40-18-20)35(28)22-6-4-3-5-7-22/h10-16,18-20,24,28H,5-9,17H2,1-4H3,(H,37,40)(H,42,43);8-14,16-18,22,26,36H,3-7,15H2,1-2H3,(H,33,37)/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-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1-methylindol-3-yl)propanoate?
2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1-methylindol-3-yl)propanoate has a molecular weight of 1167.33 g/mol, XLogP of 11.56, 17 rotatable bonds, 4 hydrogen bond donors, and 17 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-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1-methylindol-3-yl)propanoate is sourced from PubChem (CID 158606950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).