4-[5-[cyclohexyl(methyl)carbamoyl]-2-[(2-hydroxybenzoyl)amino]benzimidazol-1-yl]butanoic acid;thiophene

C30H34N4O5S — CID 174476872

IUPAC4-[5-[cyclohexyl(methyl)carbamoyl]-2-[(2-hydroxybenzoyl)amino]benzimidazol-1-yl]butanoic acid;thiophene
SMILESCN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1O)n2CCCC(=O)O)C1CCCCC1.c1ccsc1
InChIInChI=1S/C26H30N4O5.C4H4S/c1-29(18-8-3-2-4-9-18)25(35)17-13-14-21-20(16-17)27-26(30(21)15-7-12-23(32)33)28-24(34)19-10-5-6-11-22(19)31;1-2-4-5-3-1/h5-6,10-11,13-14,16,18,31H,2-4,7-9,12,15H2,1H3,(H,32,33)(H,27,28,34);1-4H
InChIKeyGBWHZGKVTPNXEK-UHFFFAOYSA-N
MW562.69 g/mol
LogP6.01
Rot. Bonds8

About 4-[5-[cyclohexyl(methyl)carbamoyl]-2-[(2-hydroxybenzoyl)amino]benzimidazol-1-yl]butanoic acid;thiophene

4-[5-[cyclohexyl(methyl)carbamoyl]-2-[(2-hydroxybenzoyl)amino]benzimidazol-1-yl]butanoic acid;thiophene (PubChem CID 174476872) has the molecular formula C30H34N4O5S and a molecular weight of 562.69 g/mol. Its IUPAC name is 4-[5-[cyclohexyl(methyl)carbamoyl]-2-[(2-hydroxybenzoyl)amino]benzimidazol-1-yl]butanoic acid;thiophene.

Molecular Properties

Compound Name4-[5-[cyclohexyl(methyl)carbamoyl]-2-[(2-hydroxybenzoyl)amino]benzimidazol-1-yl]butanoic acid;thiophene
PubChem CID174476872
Molecular FormulaC30H34N4O5S
Molecular Weight562.69 g/mol
Exact Mass562.22
IUPAC Name4-[5-[cyclohexyl(methyl)carbamoyl]-2-[(2-hydroxybenzoyl)amino]benzimidazol-1-yl]butanoic acid;thiophene
SMILESCN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1O)n2CCCC(=O)O)C1CCCCC1.c1ccsc1
InChIInChI=1S/C26H30N4O5.C4H4S/c1-29(18-8-3-2-4-9-18)25(35)17-13-14-21-20(16-17)27-26(30(21)15-7-12-23(32)33)28-24(34)19-10-5-6-11-22(19)31;1-2-4-5-3-1/h5-6,10-11,13-14,16,18,31H,2-4,7-9,12,15H2,1H3,(H,32,33)(H,27,28,34);1-4H
InChIKeyGBWHZGKVTPNXEK-UHFFFAOYSA-N
XLogP6.01
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.69
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]hexanoic acid
CID 10117609
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
2-[(4-chlorobenzoyl)amino]-N-cyclohexyl-N-methyl-1-(3-oxobutyl)benzimidazole-5-carboxamide
CID 59083099
N-cyclohexyl-2-[(3,4-dimethylbenzoyl)amino]-N-methyl-1-(3-oxopropyl)benzimidazole-5-carboxamide
CID 142243763
2-benzamido-N-cyclohexyl-1-(3-oxobutyl)-N-prop-2-enylbenzimidazole-5-carboxamide
CID 59083118
2-amino-1-butyl-N-cyclohexyl-N-methylbenzimidazole-5-carboxamide
CID 59083098
[4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(ethyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium
CID 59083093
ethyl 4-[2-[(4-carbamimidoylphenyl)methyl]-5-[cyclohexyl(methyl)carbamoyl]benzimidazol-1-yl]butanoate
CID 23302416
N-cyclohexyl-N-methyl-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 58646263
N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-methylbenzamide
CID 44588794
N-cyclohexyl-4-hydroxy-N-methylbenzamide
CID 43176625
4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(2-phenylethyl)benzimidazol-2-yl]benzamide
CID 44588918

Frequently Asked Questions

What is the IUPAC name of 4-[5-[cyclohexyl(methyl)carbamoyl]-2-[(2-hydroxybenzoyl)amino]benzimidazol-1-yl]butanoic acid;thiophene?
The IUPAC name of 4-[5-[cyclohexyl(methyl)carbamoyl]-2-[(2-hydroxybenzoyl)amino]benzimidazol-1-yl]butanoic acid;thiophene (CID 174476872) is 4-[5-[cyclohexyl(methyl)carbamoyl]-2-[(2-hydroxybenzoyl)amino]benzimidazol-1-yl]butanoic acid;thiophene.
What is the SMILES notation for 4-[5-[cyclohexyl(methyl)carbamoyl]-2-[(2-hydroxybenzoyl)amino]benzimidazol-1-yl]butanoic acid;thiophene?
The canonical SMILES for 4-[5-[cyclohexyl(methyl)carbamoyl]-2-[(2-hydroxybenzoyl)amino]benzimidazol-1-yl]butanoic acid;thiophene is CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1O)n2CCCC(=O)O)C1CCCCC1.c1ccsc1.
What is the InChIKey of 4-[5-[cyclohexyl(methyl)carbamoyl]-2-[(2-hydroxybenzoyl)amino]benzimidazol-1-yl]butanoic acid;thiophene?
The InChIKey is GBWHZGKVTPNXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5.C4H4S/c1-29(18-8-3-2-4-9-18)25(35)17-13-14-21-20(16-17)27-26(30(21)15-7-12-23(32)33)28-24(34)19-10-5-6-11-22(19)31;1-2-4-5-3-1/h5-6,10-11,13-14,16,18,31H,2-4,7-9,12,15H2,1H3,(H,32,33)(H,27,28,34);1-4H.
What are the key properties of 4-[5-[cyclohexyl(methyl)carbamoyl]-2-[(2-hydroxybenzoyl)amino]benzimidazol-1-yl]butanoic acid;thiophene?
4-[5-[cyclohexyl(methyl)carbamoyl]-2-[(2-hydroxybenzoyl)amino]benzimidazol-1-yl]butanoic acid;thiophene has a molecular weight of 562.69 g/mol, XLogP of 6.01, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[cyclohexyl(methyl)carbamoyl]-2-[(2-hydroxybenzoyl)amino]benzimidazol-1-yl]butanoic acid;thiophene is sourced from PubChem (CID 174476872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).