3-[[4-[[(4-cyclohexylcyclohexyl)-[(4-methyl-3-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid

C31H40N4O6 — CID 10231455

IUPAC3-[[4-[[(4-cyclohexylcyclohexyl)-[(4-methyl-3-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
SMILESCc1ccc(NC(=O)N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C2CCC(C3CCCCC3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C31H40N4O6/c1-21-7-14-26(19-28(21)35(40)41)33-31(39)34(27-15-12-24(13-16-27)23-5-3-2-4-6-23)20-22-8-10-25(11-9-22)30(38)32-18-17-29(36)37/h7-11,14,19,23-24,27H,2-6,12-13,15-18,20H2,1H3,(H,32,38)(H,33,39)(H,36,37)
InChIKeyQNTJFNPGBLANCH-UHFFFAOYSA-N
MW564.68 g/mol
LogP6.28
Rot. Bonds10

About 3-[[4-[[(4-cyclohexylcyclohexyl)-[(4-methyl-3-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[(4-cyclohexylcyclohexyl)-[(4-methyl-3-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 10231455) has the molecular formula C31H40N4O6 and a molecular weight of 564.68 g/mol. Its IUPAC name is 3-[[4-[[(4-cyclohexylcyclohexyl)-[(4-methyl-3-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[(4-cyclohexylcyclohexyl)-[(4-methyl-3-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
PubChem CID10231455
Molecular FormulaC31H40N4O6
Molecular Weight564.68 g/mol
Exact Mass564.29
IUPAC Name3-[[4-[[(4-cyclohexylcyclohexyl)-[(4-methyl-3-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
SMILESCc1ccc(NC(=O)N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C2CCC(C3CCCCC3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C31H40N4O6/c1-21-7-14-26(19-28(21)35(40)41)33-31(39)34(27-15-12-24(13-16-27)23-5-3-2-4-6-23)20-22-8-10-25(11-9-22)30(38)32-18-17-29(36)37/h7-11,14,19,23-24,27H,2-6,12-13,15-18,20H2,1H3,(H,32,38)(H,33,39)(H,36,37)
InChIKeyQNTJFNPGBLANCH-UHFFFAOYSA-N
XLogP6.28
TPSA141.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.68
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[4-[[(4-cyclohexylcyclohexyl)-[(4-methyl-3-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic 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

3-[[4-[[(4-cyclohexylcyclohexyl)-[[4-methyl-3-[(2-methylphenyl)sulfamoyl]phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 67487597
3-[[4-[[(4-cyclohexylcyclohexyl)-[(3-methylsulfonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 10231994
3-[[4-[[(4-aminophenyl)carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid
CID 89175958
3-[[4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid
CID 18347014
3-[[4-[[(3,4-dimethylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 18347005
3-[[4-[[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 23549606
3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-[4-(1-iodo-2-methylpropan-2-yl)cyclohexyl]amino]methyl]benzoyl]amino]propanoic acid
CID 154532665
4-[[(4-tert-butylcyclohexyl)-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;4-[[4-(cyclohexen-1-yl)-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 161109593
3-[[4-[[(3,5-dichlorophenyl)carbamoyl-(3,3,5-trimethylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid
CID 22502334
N-[4-[[cycloheptyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]methyl]phenyl]benzamide
CID 67699000
3-[[cyclopropyl-[(3-nitrophenyl)methyl]carbamoyl]amino]propanoic acid
CID 122018507
N-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-4-nitrobenzamide
CID 9298690

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(4-cyclohexylcyclohexyl)-[(4-methyl-3-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[(4-cyclohexylcyclohexyl)-[(4-methyl-3-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid (CID 10231455) is 3-[[4-[[(4-cyclohexylcyclohexyl)-[(4-methyl-3-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[(4-cyclohexylcyclohexyl)-[(4-methyl-3-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[(4-cyclohexylcyclohexyl)-[(4-methyl-3-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid is Cc1ccc(NC(=O)N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C2CCC(C3CCCCC3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 3-[[4-[[(4-cyclohexylcyclohexyl)-[(4-methyl-3-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is QNTJFNPGBLANCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O6/c1-21-7-14-26(19-28(21)35(40)41)33-31(39)34(27-15-12-24(13-16-27)23-5-3-2-4-6-23)20-22-8-10-25(11-9-22)30(38)32-18-17-29(36)37/h7-11,14,19,23-24,27H,2-6,12-13,15-18,20H2,1H3,(H,32,38)(H,33,39)(H,36,37).
What are the key properties of 3-[[4-[[(4-cyclohexylcyclohexyl)-[(4-methyl-3-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[(4-cyclohexylcyclohexyl)-[(4-methyl-3-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 564.68 g/mol, XLogP of 6.28, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(4-cyclohexylcyclohexyl)-[(4-methyl-3-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 10231455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).