(2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide

C31H36N2O2 — CID 100576330

IUPAC(2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
SMILESCc1ccccc1CN(C(=O)Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C31H36N2O2/c1-24-13-11-12-18-27(24)23-33(30(34)22-26-16-7-3-8-17-26)29(21-25-14-5-2-6-15-25)31(35)32-28-19-9-4-10-20-28/h2-3,5-8,11-18,28-29H,4,9-10,19-23H2,1H3,(H,32,35)/t29-/m0/s1
InChIKeyQPFJALMYTKICEK-LJAQVGFWSA-N
MW468.64 g/mol
LogP5.63
Rot. Bonds9

About (2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide

(2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide (PubChem CID 100576330) has the molecular formula C31H36N2O2 and a molecular weight of 468.64 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
PubChem CID100576330
Molecular FormulaC31H36N2O2
Molecular Weight468.64 g/mol
Exact Mass468.28
IUPAC Name(2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
SMILESCc1ccccc1CN(C(=O)Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C31H36N2O2/c1-24-13-11-12-18-27(24)23-33(30(34)22-26-16-7-3-8-17-26)29(21-25-14-5-2-6-15-25)31(35)32-28-19-9-4-10-20-28/h2-3,5-8,11-18,28-29H,4,9-10,19-23H2,1H3,(H,32,35)/t29-/m0/s1
InChIKeyQPFJALMYTKICEK-LJAQVGFWSA-N
XLogP5.63
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-cyclopentyl-2-[[2-(3,4-dimethylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133263906
N-cyclopentyl-2-[[2-(3-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133263995
N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide
CID 100580796
2-[benzyl-[2-(2-methylphenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133263659
(2R)-N-cyclohexyl-2-[[2-(4-methylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100589536
N-cyclopentyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133263993
(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100606439
(2S)-N-cyclohexyl-2-[[2-(2-methylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100590237
N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133176013
(2R)-N-cyclohexyl-2-[(3-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100581156
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-phenoxybutanamide
CID 100579109
(2S)-2-[3-(2-chlorophenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100580217

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide (CID 100576330) is (2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide is Cc1ccccc1CN(C(=O)Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide?
The InChIKey is QPFJALMYTKICEK-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H36N2O2/c1-24-13-11-12-18-27(24)23-33(30(34)22-26-16-7-3-8-17-26)29(21-25-14-5-2-6-15-25)31(35)32-28-19-9-4-10-20-28/h2-3,5-8,11-18,28-29H,4,9-10,19-23H2,1H3,(H,32,35)/t29-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide?
(2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide has a molecular weight of 468.64 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide is sourced from PubChem (CID 100576330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).