1-(4-amino-4-oxobutyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide;4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoic acid

C48H57N9O7S2 — CID 159567057

IUPAC1-(4-amino-4-oxobutyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide;4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoic acid
SMILESCN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCCC(=O)O)C1CCCCC1.CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCCC(N)=O)C1CCCCC1
InChIInChI=1S/C24H29N5O3S.C24H28N4O4S/c1-28(17-7-3-2-4-8-17)23(32)16-11-12-19-18(15-16)26-24(29(19)13-5-10-21(25)30)27-22(31)20-9-6-14-33-20;1-27(17-7-3-2-4-8-17)23(32)16-11-12-19-18(15-16)25-24(28(19)13-5-10-21(29)30)26-22(31)20-9-6-14-33-20/h6,9,11-12,14-15,17H,2-5,7-8,10,13H2,1H3,(H2,25,30)(H,26,27,31);6,9,11-12,14-15,17H,2-5,7-8,10,13H2,1H3,(H,29,30)(H,25,26,31)
InChIKeyMHIJFQMGZDXJCH-UHFFFAOYSA-N
MW936.17 g/mol
LogP8.64
Rot. Bonds16

About 1-(4-amino-4-oxobutyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide;4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoic acid

1-(4-amino-4-oxobutyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide;4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoic acid (PubChem CID 159567057) has the molecular formula C48H57N9O7S2 and a molecular weight of 936.17 g/mol. Its IUPAC name is 1-(4-amino-4-oxobutyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide;4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoic acid.

Molecular Properties

Compound Name1-(4-amino-4-oxobutyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide;4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoic acid
PubChem CID159567057
Molecular FormulaC48H57N9O7S2
Molecular Weight936.17 g/mol
Exact Mass935.38
IUPAC Name1-(4-amino-4-oxobutyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide;4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoic acid
SMILESCN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCCC(=O)O)C1CCCCC1.CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCCC(N)=O)C1CCCCC1
InChIInChI=1S/C24H29N5O3S.C24H28N4O4S/c1-28(17-7-3-2-4-8-17)23(32)16-11-12-19-18(15-16)26-24(29(19)13-5-10-21(25)30)27-22(31)20-9-6-14-33-20;1-27(17-7-3-2-4-8-17)23(32)16-11-12-19-18(15-16)25-24(28(19)13-5-10-21(29)30)26-22(31)20-9-6-14-33-20/h6,9,11-12,14-15,17H,2-5,7-8,10,13H2,1H3,(H2,25,30)(H,26,27,31);6,9,11-12,14-15,17H,2-5,7-8,10,13H2,1H3,(H,29,30)(H,25,26,31)
InChIKeyMHIJFQMGZDXJCH-UHFFFAOYSA-N
XLogP8.64
TPSA214.85 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.17
LogP ≤ 58.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 1-(4-amino-4-oxobutyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide;4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoic acid with MolForge

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Related Compounds

6-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]hexanoic acid
CID 10117609
4-[5-[cyclohexyl(methyl)carbamoyl]-2-[(2-hydroxybenzoyl)amino]benzimidazol-1-yl]butanoic acid;thiophene
CID 174476872
N-[1-(3-amino-3-oxopropyl)-5-[cyclopentanecarbonyl(methyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide
CID 58742868
2-[(4-chlorobenzoyl)amino]-N-cyclohexyl-N-methyl-1-(3-oxobutyl)benzimidazole-5-carboxamide
CID 59083099
[4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(ethyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium
CID 59083093
N-cyclohexyl-2-[(3,4-dimethylbenzoyl)amino]-N-methyl-1-(3-oxopropyl)benzimidazole-5-carboxamide
CID 142243763
2-amino-1-butyl-N-cyclohexyl-N-methylbenzimidazole-5-carboxamide
CID 59083098
N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]thiophene-2-carboxamide
CID 91611996
2-benzamido-N-cyclohexyl-1-(3-oxobutyl)-N-prop-2-enylbenzimidazole-5-carboxamide
CID 59083118
N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]pyridine-4-carboxamide
CID 44588740
N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-methylbenzamide
CID 44588794
N-[1-(3-amino-3-oxopropyl)-5-[[cyclohexyl(hydroxy)amino]methyl]benzimidazol-2-yl]-4-chlorobenzamide
CID 58742769

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-4-oxobutyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide;4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoic acid?
The IUPAC name of 1-(4-amino-4-oxobutyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide;4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoic acid (CID 159567057) is 1-(4-amino-4-oxobutyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide;4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoic acid.
What is the SMILES notation for 1-(4-amino-4-oxobutyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide;4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoic acid?
The canonical SMILES for 1-(4-amino-4-oxobutyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide;4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoic acid is CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCCC(=O)O)C1CCCCC1.CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCCC(N)=O)C1CCCCC1.
What is the InChIKey of 1-(4-amino-4-oxobutyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide;4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoic acid?
The InChIKey is MHIJFQMGZDXJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S.C24H28N4O4S/c1-28(17-7-3-2-4-8-17)23(32)16-11-12-19-18(15-16)26-24(29(19)13-5-10-21(25)30)27-22(31)20-9-6-14-33-20;1-27(17-7-3-2-4-8-17)23(32)16-11-12-19-18(15-16)25-24(28(19)13-5-10-21(29)30)26-22(31)20-9-6-14-33-20/h6,9,11-12,14-15,17H,2-5,7-8,10,13H2,1H3,(H2,25,30)(H,26,27,31);6,9,11-12,14-15,17H,2-5,7-8,10,13H2,1H3,(H,29,30)(H,25,26,31).
What are the key properties of 1-(4-amino-4-oxobutyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide;4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoic acid?
1-(4-amino-4-oxobutyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide;4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoic acid has a molecular weight of 936.17 g/mol, XLogP of 8.64, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-4-oxobutyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide;4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoic acid is sourced from PubChem (CID 159567057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).