[(2S)-1-(4-cyanophenyl)-3-oxobutan-2-yl]azanium;N-[(2S)-1-(4-cyanophenyl)-3-oxobutan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid

C58H59N8O7+ — CID 91057074

IUPAC[(2S)-1-(4-cyanophenyl)-3-oxobutan-2-yl]azanium;N-[(2S)-1-(4-cyanophenyl)-3-oxobutan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid
SMILESCC(=O)[C@@H]([NH3+])Cc1ccc(C#N)cc1.CC(=O)[C@H](Cc1ccc(C#N)cc1)NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1.O=C(O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1
InChIInChI=1S/C29H28N4O3.C18H18N2O3.C11H12N2O/c1-19(34)25(15-20-7-9-21(17-30)10-8-20)32-29(35)22-11-12-27-26(16-22)31-28(23-13-14-36-18-23)33(27)24-5-3-2-4-6-24;21-18(22)12-6-7-16-15(10-12)19-17(13-8-9-23-11-13)20(16)14-4-2-1-3-5-14;1-8(14)11(13)6-9-2-4-10(7-12)5-3-9/h7-14,16,18,24-25H,2-6,15H2,1H3,(H,32,35);6-11,14H,1-5H2,(H,21,22);2-5,11H,6,13H2,1H3/p+1/t25-;;11-/m0.0/s1
InChIKeyCMOANHJKCWDNJQ-NWJQWMSWSA-O
MW980.16 g/mol
LogP10.40
Rot. Bonds13

About [(2S)-1-(4-cyanophenyl)-3-oxobutan-2-yl]azanium;N-[(2S)-1-(4-cyanophenyl)-3-oxobutan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid

[(2S)-1-(4-cyanophenyl)-3-oxobutan-2-yl]azanium;N-[(2S)-1-(4-cyanophenyl)-3-oxobutan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid (PubChem CID 91057074) has the molecular formula C58H59N8O7+ and a molecular weight of 980.16 g/mol. Its IUPAC name is [(2S)-1-(4-cyanophenyl)-3-oxobutan-2-yl]azanium;N-[(2S)-1-(4-cyanophenyl)-3-oxobutan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name[(2S)-1-(4-cyanophenyl)-3-oxobutan-2-yl]azanium;N-[(2S)-1-(4-cyanophenyl)-3-oxobutan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid
PubChem CID91057074
Molecular FormulaC58H59N8O7+
Molecular Weight980.16 g/mol
Exact Mass979.45
IUPAC Name[(2S)-1-(4-cyanophenyl)-3-oxobutan-2-yl]azanium;N-[(2S)-1-(4-cyanophenyl)-3-oxobutan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid
SMILESCC(=O)[C@@H]([NH3+])Cc1ccc(C#N)cc1.CC(=O)[C@H](Cc1ccc(C#N)cc1)NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1.O=C(O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1
InChIInChI=1S/C29H28N4O3.C18H18N2O3.C11H12N2O/c1-19(34)25(15-20-7-9-21(17-30)10-8-20)32-29(35)22-11-12-27-26(16-22)31-28(23-13-14-36-18-23)33(27)24-5-3-2-4-6-24;21-18(22)12-6-7-16-15(10-12)19-17(13-8-9-23-11-13)20(16)14-4-2-1-3-5-14;1-8(14)11(13)6-9-2-4-10(7-12)5-3-9/h7-14,16,18,24-25H,2-6,15H2,1H3,(H,32,35);6-11,14H,1-5H2,(H,21,22);2-5,11H,6,13H2,1H3/p+1/t25-;;11-/m0.0/s1
InChIKeyCMOANHJKCWDNJQ-NWJQWMSWSA-O
XLogP10.40
TPSA237.68 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500980.16
LogP ≤ 510.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze [(2S)-1-(4-cyanophenyl)-3-oxobutan-2-yl]azanium;N-[(2S)-1-(4-cyanophenyl)-3-oxobutan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-cyanophenyl)-3-oxobutan-2-yl]azanium;N-[(2S)-1-(4-cyanophenyl)-3-oxobutan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid?
The IUPAC name of [(2S)-1-(4-cyanophenyl)-3-oxobutan-2-yl]azanium;N-[(2S)-1-(4-cyanophenyl)-3-oxobutan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid (CID 91057074) is [(2S)-1-(4-cyanophenyl)-3-oxobutan-2-yl]azanium;N-[(2S)-1-(4-cyanophenyl)-3-oxobutan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for [(2S)-1-(4-cyanophenyl)-3-oxobutan-2-yl]azanium;N-[(2S)-1-(4-cyanophenyl)-3-oxobutan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid?
The canonical SMILES for [(2S)-1-(4-cyanophenyl)-3-oxobutan-2-yl]azanium;N-[(2S)-1-(4-cyanophenyl)-3-oxobutan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid is CC(=O)[C@@H]([NH3+])Cc1ccc(C#N)cc1.CC(=O)[C@H](Cc1ccc(C#N)cc1)NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1.O=C(O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1.
What is the InChIKey of [(2S)-1-(4-cyanophenyl)-3-oxobutan-2-yl]azanium;N-[(2S)-1-(4-cyanophenyl)-3-oxobutan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid?
The InChIKey is CMOANHJKCWDNJQ-NWJQWMSWSA-O. The full InChI is InChI=1S/C29H28N4O3.C18H18N2O3.C11H12N2O/c1-19(34)25(15-20-7-9-21(17-30)10-8-20)32-29(35)22-11-12-27-26(16-22)31-28(23-13-14-36-18-23)33(27)24-5-3-2-4-6-24;21-18(22)12-6-7-16-15(10-12)19-17(13-8-9-23-11-13)20(16)14-4-2-1-3-5-14;1-8(14)11(13)6-9-2-4-10(7-12)5-3-9/h7-14,16,18,24-25H,2-6,15H2,1H3,(H,32,35);6-11,14H,1-5H2,(H,21,22);2-5,11H,6,13H2,1H3/p+1/t25-;;11-/m0.0/s1.
What are the key properties of [(2S)-1-(4-cyanophenyl)-3-oxobutan-2-yl]azanium;N-[(2S)-1-(4-cyanophenyl)-3-oxobutan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid?
[(2S)-1-(4-cyanophenyl)-3-oxobutan-2-yl]azanium;N-[(2S)-1-(4-cyanophenyl)-3-oxobutan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid has a molecular weight of 980.16 g/mol, XLogP of 10.40, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-cyanophenyl)-3-oxobutan-2-yl]azanium;N-[(2S)-1-(4-cyanophenyl)-3-oxobutan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 91057074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).