[(2S)-1-[[1-benzyl-6-(4-methoxyphenyl)benzimidazole-2-carbonyl]amino]-5-(carboxyamino)pentan-2-yl]carbamic acid

C29H31N5O6 — CID 135324857

IUPAC[(2S)-1-[[1-benzyl-6-(4-methoxyphenyl)benzimidazole-2-carbonyl]amino]-5-(carboxyamino)pentan-2-yl]carbamic acid
SMILESCOc1ccc(-c2ccc3nc(C(=O)NC[C@H](CCCNC(=O)O)NC(=O)O)n(Cc4ccccc4)c3c2)cc1
InChIInChI=1S/C29H31N5O6/c1-40-23-12-9-20(10-13-23)21-11-14-24-25(16-21)34(18-19-6-3-2-4-7-19)26(33-24)27(35)31-17-22(32-29(38)39)8-5-15-30-28(36)37/h2-4,6-7,9-14,16,22,30,32H,5,8,15,17-18H2,1H3,(H,31,35)(H,36,37)(H,38,39)/t22-/m0/s1
InChIKeyVIAQGYIIADSXPM-QFIPXVFZSA-N
MW545.60 g/mol
LogP4.17
Rot. Bonds12

About [(2S)-1-[[1-benzyl-6-(4-methoxyphenyl)benzimidazole-2-carbonyl]amino]-5-(carboxyamino)pentan-2-yl]carbamic acid

[(2S)-1-[[1-benzyl-6-(4-methoxyphenyl)benzimidazole-2-carbonyl]amino]-5-(carboxyamino)pentan-2-yl]carbamic acid (PubChem CID 135324857) has the molecular formula C29H31N5O6 and a molecular weight of 545.60 g/mol. Its IUPAC name is [(2S)-1-[[1-benzyl-6-(4-methoxyphenyl)benzimidazole-2-carbonyl]amino]-5-(carboxyamino)pentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[1-benzyl-6-(4-methoxyphenyl)benzimidazole-2-carbonyl]amino]-5-(carboxyamino)pentan-2-yl]carbamic acid
PubChem CID135324857
Molecular FormulaC29H31N5O6
Molecular Weight545.60 g/mol
Exact Mass545.23
IUPAC Name[(2S)-1-[[1-benzyl-6-(4-methoxyphenyl)benzimidazole-2-carbonyl]amino]-5-(carboxyamino)pentan-2-yl]carbamic acid
SMILESCOc1ccc(-c2ccc3nc(C(=O)NC[C@H](CCCNC(=O)O)NC(=O)O)n(Cc4ccccc4)c3c2)cc1
InChIInChI=1S/C29H31N5O6/c1-40-23-12-9-20(10-13-23)21-11-14-24-25(16-21)34(18-19-6-3-2-4-7-19)26(33-24)27(35)31-17-22(32-29(38)39)8-5-15-30-28(36)37/h2-4,6-7,9-14,16,22,30,32H,5,8,15,17-18H2,1H3,(H,31,35)(H,36,37)(H,38,39)/t22-/m0/s1
InChIKeyVIAQGYIIADSXPM-QFIPXVFZSA-N
XLogP4.17
TPSA154.81 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.60
LogP ≤ 54.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-1-[[1-benzyl-6-(4-methoxyphenyl)benzimidazole-2-carbonyl]amino]-5-(carboxyamino)pentan-2-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-N-(2,5-diaminopentyl)-6-(4-methoxyphenyl)benzimidazole-2-carboxamide
CID 135324766
1-benzyl-N-(2,5-diaminopentyl)-6-(4-fluorophenyl)benzimidazole-2-carboxamide
CID 135324430
1-benzyl-2-(4-methoxyphenyl)-6-methylbenzimidazole
CID 45104451
N-[5-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide
CID 16994327
N-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]benzamide
CID 17006669
N-[(1-benzylbenzimidazol-2-yl)methyl]-4-methoxybenzamide
CID 17008696
N-(5-aminopentyl)-1-benzyl-5-(3,4-difluorophenyl)benzimidazole-2-carboxamide
CID 142426166
1-benzyl-6-chloro-N-[[3-(3-chloropropoxy)phenyl]methyl]benzimidazole-2-carboxamide
CID 139771554
1-benzyl-6-methoxy-2-(2-phenylethyl)benzimidazole
CID 134083782
N-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]propanamide
CID 17006058
[4-(1-benzylbenzimidazol-2-yl)phenyl] 2-(4-methoxyphenyl)acetate
CID 110494122
N-(2,5-diaminopentyl)-5-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]benzimidazole-2-carboxamide
CID 135324542

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[1-benzyl-6-(4-methoxyphenyl)benzimidazole-2-carbonyl]amino]-5-(carboxyamino)pentan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[[1-benzyl-6-(4-methoxyphenyl)benzimidazole-2-carbonyl]amino]-5-(carboxyamino)pentan-2-yl]carbamic acid (CID 135324857) is [(2S)-1-[[1-benzyl-6-(4-methoxyphenyl)benzimidazole-2-carbonyl]amino]-5-(carboxyamino)pentan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[[1-benzyl-6-(4-methoxyphenyl)benzimidazole-2-carbonyl]amino]-5-(carboxyamino)pentan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[[1-benzyl-6-(4-methoxyphenyl)benzimidazole-2-carbonyl]amino]-5-(carboxyamino)pentan-2-yl]carbamic acid is COc1ccc(-c2ccc3nc(C(=O)NC[C@H](CCCNC(=O)O)NC(=O)O)n(Cc4ccccc4)c3c2)cc1.
What is the InChIKey of [(2S)-1-[[1-benzyl-6-(4-methoxyphenyl)benzimidazole-2-carbonyl]amino]-5-(carboxyamino)pentan-2-yl]carbamic acid?
The InChIKey is VIAQGYIIADSXPM-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H31N5O6/c1-40-23-12-9-20(10-13-23)21-11-14-24-25(16-21)34(18-19-6-3-2-4-7-19)26(33-24)27(35)31-17-22(32-29(38)39)8-5-15-30-28(36)37/h2-4,6-7,9-14,16,22,30,32H,5,8,15,17-18H2,1H3,(H,31,35)(H,36,37)(H,38,39)/t22-/m0/s1.
What are the key properties of [(2S)-1-[[1-benzyl-6-(4-methoxyphenyl)benzimidazole-2-carbonyl]amino]-5-(carboxyamino)pentan-2-yl]carbamic acid?
[(2S)-1-[[1-benzyl-6-(4-methoxyphenyl)benzimidazole-2-carbonyl]amino]-5-(carboxyamino)pentan-2-yl]carbamic acid has a molecular weight of 545.60 g/mol, XLogP of 4.17, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[1-benzyl-6-(4-methoxyphenyl)benzimidazole-2-carbonyl]amino]-5-(carboxyamino)pentan-2-yl]carbamic acid is sourced from PubChem (CID 135324857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).