N-[(2S)-2,5-diaminopentyl]-1-[(2-fluoro-5-nitrophenyl)methyl]-5-(4-methylphenyl)benzimidazole-2-carboxamide

C27H29FN6O3 — CID 158578557

IUPACN-[(2S)-2,5-diaminopentyl]-1-[(2-fluoro-5-nitrophenyl)methyl]-5-(4-methylphenyl)benzimidazole-2-carboxamide
SMILESCc1ccc(-c2ccc3c(c2)nc(C(=O)NC[C@@H](N)CCCN)n3Cc2cc([N+](=O)[O-])ccc2F)cc1
InChIInChI=1S/C27H29FN6O3/c1-17-4-6-18(7-5-17)19-8-11-25-24(14-19)32-26(27(35)31-15-21(30)3-2-12-29)33(25)16-20-13-22(34(36)37)9-10-23(20)28/h4-11,13-14,21H,2-3,12,15-16,29-30H2,1H3,(H,31,35)/t21-/m0/s1
InChIKeyCGRQHNRIJQLNQT-NRFANRHFSA-N
MW504.57 g/mol
LogP3.90
Rot. Bonds10

About N-[(2S)-2,5-diaminopentyl]-1-[(2-fluoro-5-nitrophenyl)methyl]-5-(4-methylphenyl)benzimidazole-2-carboxamide

N-[(2S)-2,5-diaminopentyl]-1-[(2-fluoro-5-nitrophenyl)methyl]-5-(4-methylphenyl)benzimidazole-2-carboxamide (PubChem CID 158578557) has the molecular formula C27H29FN6O3 and a molecular weight of 504.57 g/mol. Its IUPAC name is N-[(2S)-2,5-diaminopentyl]-1-[(2-fluoro-5-nitrophenyl)methyl]-5-(4-methylphenyl)benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2,5-diaminopentyl]-1-[(2-fluoro-5-nitrophenyl)methyl]-5-(4-methylphenyl)benzimidazole-2-carboxamide
PubChem CID158578557
Molecular FormulaC27H29FN6O3
Molecular Weight504.57 g/mol
Exact Mass504.23
IUPAC NameN-[(2S)-2,5-diaminopentyl]-1-[(2-fluoro-5-nitrophenyl)methyl]-5-(4-methylphenyl)benzimidazole-2-carboxamide
SMILESCc1ccc(-c2ccc3c(c2)nc(C(=O)NC[C@@H](N)CCCN)n3Cc2cc([N+](=O)[O-])ccc2F)cc1
InChIInChI=1S/C27H29FN6O3/c1-17-4-6-18(7-5-17)19-8-11-25-24(14-19)32-26(27(35)31-15-21(30)3-2-12-29)33(25)16-20-13-22(34(36)37)9-10-23(20)28/h4-11,13-14,21H,2-3,12,15-16,29-30H2,1H3,(H,31,35)/t21-/m0/s1
InChIKeyCGRQHNRIJQLNQT-NRFANRHFSA-N
XLogP3.90
TPSA142.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2S)-2,5-diaminopentyl]-1-[(2-fluoro-5-nitrophenyl)methyl]-5-(4-methylphenyl)benzimidazole-2-carboxamide 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

N-(2,5-diaminopentyl)-5-(4-fluorophenyl)-1-methylbenzimidazole-2-carboxamide
CID 135324548
1-benzyl-N-(2,5-diaminopentyl)-6-(4-methoxyphenyl)benzimidazole-2-carboxamide
CID 135324766
N-[(2S)-2,5-diaminopentyl]-6-(4-methylphenyl)-1H-benzimidazole-2-carboxamide
CID 157297296
N-(2-aminobutyl)-2-fluoro-5-nitrobenzamide
CID 63731372
[(2S)-5-azaniumyl-1-[[5-(4-fluorophenyl)-1-methylbenzimidazole-2-carbonyl]amino]pentan-2-yl]azanium
CID 153489419
N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;dihydrochloride
CID 135324109
N-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzamide
CID 64540596
6-(4-chlorophenyl)-N-(2,5-diaminopentyl)-1H-indole-2-carboxamide
CID 135324569
N-[(2S)-2,5-diaminopentyl]-3,5-bis(4-fluorophenyl)-1H-indole-2-carboxamide
CID 137385157
2-fluoro-N-(4-methylphenyl)-5-nitrobenzamide
CID 43377467
1-[2-(4-chlorophenyl)-5-nitrobenzimidazol-1-yl]-N,N-dimethylmethanamine
CID 10090360
N-(2-amino-4,4-dimethylpentyl)-2-fluoro-5-methylbenzamide
CID 107158423

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2,5-diaminopentyl]-1-[(2-fluoro-5-nitrophenyl)methyl]-5-(4-methylphenyl)benzimidazole-2-carboxamide?
The IUPAC name of N-[(2S)-2,5-diaminopentyl]-1-[(2-fluoro-5-nitrophenyl)methyl]-5-(4-methylphenyl)benzimidazole-2-carboxamide (CID 158578557) is N-[(2S)-2,5-diaminopentyl]-1-[(2-fluoro-5-nitrophenyl)methyl]-5-(4-methylphenyl)benzimidazole-2-carboxamide.
What is the SMILES notation for N-[(2S)-2,5-diaminopentyl]-1-[(2-fluoro-5-nitrophenyl)methyl]-5-(4-methylphenyl)benzimidazole-2-carboxamide?
The canonical SMILES for N-[(2S)-2,5-diaminopentyl]-1-[(2-fluoro-5-nitrophenyl)methyl]-5-(4-methylphenyl)benzimidazole-2-carboxamide is Cc1ccc(-c2ccc3c(c2)nc(C(=O)NC[C@@H](N)CCCN)n3Cc2cc([N+](=O)[O-])ccc2F)cc1.
What is the InChIKey of N-[(2S)-2,5-diaminopentyl]-1-[(2-fluoro-5-nitrophenyl)methyl]-5-(4-methylphenyl)benzimidazole-2-carboxamide?
The InChIKey is CGRQHNRIJQLNQT-NRFANRHFSA-N. The full InChI is InChI=1S/C27H29FN6O3/c1-17-4-6-18(7-5-17)19-8-11-25-24(14-19)32-26(27(35)31-15-21(30)3-2-12-29)33(25)16-20-13-22(34(36)37)9-10-23(20)28/h4-11,13-14,21H,2-3,12,15-16,29-30H2,1H3,(H,31,35)/t21-/m0/s1.
What are the key properties of N-[(2S)-2,5-diaminopentyl]-1-[(2-fluoro-5-nitrophenyl)methyl]-5-(4-methylphenyl)benzimidazole-2-carboxamide?
N-[(2S)-2,5-diaminopentyl]-1-[(2-fluoro-5-nitrophenyl)methyl]-5-(4-methylphenyl)benzimidazole-2-carboxamide has a molecular weight of 504.57 g/mol, XLogP of 3.90, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2,5-diaminopentyl]-1-[(2-fluoro-5-nitrophenyl)methyl]-5-(4-methylphenyl)benzimidazole-2-carboxamide is sourced from PubChem (CID 158578557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).