5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoic acid

C25H30N4O4S — CID 10162991

IUPAC5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoic acid
SMILESCN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCCCC(=O)O)C1CCCCC1
InChIInChI=1S/C25H30N4O4S/c1-28(18-8-3-2-4-9-18)24(33)17-12-13-20-19(16-17)26-25(27-23(32)21-10-7-15-34-21)29(20)14-6-5-11-22(30)31/h7,10,12-13,15-16,18H,2-6,8-9,11,14H2,1H3,(H,30,31)(H,26,27,32)
InChIKeyLZUOGWACPCWQSP-UHFFFAOYSA-N
MW482.61 g/mol
LogP5.01
Rot. Bonds9

About 5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoic acid

5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoic acid (PubChem CID 10162991) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is 5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoic acid
PubChem CID10162991
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC Name5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoic acid
SMILESCN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCCCC(=O)O)C1CCCCC1
InChIInChI=1S/C25H30N4O4S/c1-28(18-8-3-2-4-9-18)24(33)17-12-13-20-19(16-17)26-25(27-23(32)21-10-7-15-34-21)29(20)14-6-5-11-22(30)31/h7,10,12-13,15-16,18H,2-6,8-9,11,14H2,1H3,(H,30,31)(H,26,27,32)
InChIKeyLZUOGWACPCWQSP-UHFFFAOYSA-N
XLogP5.01
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Prn-694
CID 90044055
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide
CID 25190510
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-acetylthiophene-2-carboxamide
CID 25190522
Cmf-019
CID 73442763
5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277578
5-(difluoromethyl)-N-[5-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277748
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]thiophene-3-carboxamide
CID 25190511
2-Aminobenzimidazole with trans-stilbene, 8b
CID 25190545
2-Aminobenzimidazole with trans-stilbene, 8e
CID 25190547
2-Aminobenzimidazole with trans-stilbene, 8f
CID 25190548
2-Aminobenzimidazole with trans-stilbene, 8p
CID 25190559
2-Aminobenzimidazole with trans-stilbene, 8q
CID 25190560

Frequently Asked Questions

What is the IUPAC name of 5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoic acid?
The IUPAC name of 5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoic acid (CID 10162991) is 5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoic acid.
What is the SMILES notation for 5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoic acid?
The canonical SMILES for 5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoic acid is CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCCCC(=O)O)C1CCCCC1.
What is the InChIKey of 5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoic acid?
The InChIKey is LZUOGWACPCWQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-28(18-8-3-2-4-9-18)24(33)17-12-13-20-19(16-17)26-25(27-23(32)21-10-7-15-34-21)29(20)14-6-5-11-22(30)31/h7,10,12-13,15-16,18H,2-6,8-9,11,14H2,1H3,(H,30,31)(H,26,27,32).
What are the key properties of 5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoic acid?
5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoic acid has a molecular weight of 482.61 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoic acid is sourced from PubChem (CID 10162991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).