N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)-N-[(2-methylphenyl)methyl]butanamide

C34H42N2O4 — CID 100579163

About N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)-N-[(2-methylphenyl)methyl]butanamide

N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)-N-[(2-methylphenyl)methyl]butanamide (PubChem CID 100579163) has the molecular formula C34H42N2O4 and a molecular weight of 542.72 g/mol. Its IUPAC name is N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)-N-[(2-methylphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)-N-[(2-methylphenyl)methyl]butanamide
• PubChem CID: 100579163
• Molecular Formula: C34H42N2O4
• Molecular Weight: 542.72 g/mol
• Exact Mass: 542.31
• IUPAC Name: N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)-N-[(2-methylphenyl)methyl]butanamide
• SMILES: COc1ccc(OCCCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1
• InChI: InChI=1S/C34H42N2O4/c1-26-12-9-10-15-28(26)25-36(33(37)18-11-23-40-31-21-19-30(39-2)20-22-31)32(24-27-13-5-3-6-14-27)34(38)35-29-16-7-4-8-17-29/h3,5-6,9-10,12-15,19-22,29,32H,4,7-8,11,16-18,23-25H2,1-2H3,(H,35,38)/t32-/m0/s1
• InChIKey: BRVKOJPCPDNDFO-YTTGMZPUSA-N
• XLogP: 6.25
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.72
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)-N-[(2-methylphenyl)methyl]butanamide?

The IUPAC name of N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)-N-[(2-methylphenyl)methyl]butanamide (CID 100579163) is N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)-N-[(2-methylphenyl)methyl]butanamide.

What is the SMILES notation for N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)-N-[(2-methylphenyl)methyl]butanamide?

The canonical SMILES for N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)-N-[(2-methylphenyl)methyl]butanamide is COc1ccc(OCCCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1.

What is the InChIKey of N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)-N-[(2-methylphenyl)methyl]butanamide?

The InChIKey is BRVKOJPCPDNDFO-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H42N2O4/c1-26-12-9-10-15-28(26)25-36(33(37)18-11-23-40-31-21-19-30(39-2)20-22-31)32(24-27-13-5-3-6-14-27)34(38)35-29-16-7-4-8-17-29/h3,5-6,9-10,12-15,19-22,29,32H,4,7-8,11,16-18,23-25H2,1-2H3,(H,35,38)/t32-/m0/s1.

What are the key properties of N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)-N-[(2-methylphenyl)methyl]butanamide?

N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)-N-[(2-methylphenyl)methyl]butanamide has a molecular weight of 542.72 g/mol, XLogP of 6.25, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)-N-[(2-methylphenyl)methyl]butanamide is sourced from PubChem (CID 100579163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).