N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide

C36H47N3O4S — CID 100579194

About N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide

N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide (PubChem CID 100579194) has the molecular formula C36H47N3O4S and a molecular weight of 617.86 g/mol. Its IUPAC name is N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
• PubChem CID: 100579194
• Molecular Formula: C36H47N3O4S
• Molecular Weight: 617.86 g/mol
• Exact Mass: 617.33
• IUPAC Name: N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
• SMILES: Cc1ccc(C)c(N(CCCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)c1
• InChI: InChI=1S/C36H47N3O4S/c1-27-21-22-29(3)33(24-27)39(44(4,42)43)23-13-20-35(40)38(26-31-17-12-11-14-28(31)2)34(25-30-15-7-5-8-16-30)36(41)37-32-18-9-6-10-19-32/h5,7-8,11-12,14-17,21-22,24,32,34H,6,9-10,13,18-20,23,25-26H2,1-4H3,(H,37,41)/t34-/m0/s1
• InChIKey: HYMZRBUECJEZQA-UMSFTDKQSA-N
• XLogP: 6.25
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.86
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide?

The IUPAC name of N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide (CID 100579194) is N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide.

What is the SMILES notation for N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide?

The canonical SMILES for N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide is Cc1ccc(C)c(N(CCCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)c1.

What is the InChIKey of N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide?

The InChIKey is HYMZRBUECJEZQA-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H47N3O4S/c1-27-21-22-29(3)33(24-27)39(44(4,42)43)23-13-20-35(40)38(26-31-17-12-11-14-28(31)2)34(25-30-15-7-5-8-16-30)36(41)37-32-18-9-6-10-19-32/h5,7-8,11-12,14-17,21-22,24,32,34H,6,9-10,13,18-20,23,25-26H2,1-4H3,(H,37,41)/t34-/m0/s1.

What are the key properties of N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide?

N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide has a molecular weight of 617.86 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-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide is sourced from PubChem (CID 100579194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).