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

C34H42FN3O4S — CID 100611035

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

N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 100611035) has the molecular formula C34H42FN3O4S and a molecular weight of 607.79 g/mol. Its IUPAC name is N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
• PubChem CID: 100611035
• Molecular Formula: C34H42FN3O4S
• Molecular Weight: 607.79 g/mol
• Exact Mass: 607.29
• IUPAC Name: N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
• SMILES: Cc1ccc(N(CCCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1
• InChI: InChI=1S/C34H42FN3O4S/c1-26-19-21-30(22-20-26)38(43(2,41)42)23-11-18-33(39)37(25-28-14-9-10-17-31(28)35)32(24-27-12-5-3-6-13-27)34(40)36-29-15-7-4-8-16-29/h3,5-6,9-10,12-14,17,19-22,29,32H,4,7-8,11,15-16,18,23-25H2,1-2H3,(H,36,40)/t32-/m0/s1
• InChIKey: IDOXSLGZGQBQFW-YTTGMZPUSA-N
• XLogP: 5.77
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.79
LogP ≤ 5	5.77
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]-N-[(2-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide?

The IUPAC name of N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide (CID 100611035) is N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide.

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

The canonical SMILES for N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide is Cc1ccc(N(CCCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1.

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

The InChIKey is IDOXSLGZGQBQFW-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H42FN3O4S/c1-26-19-21-30(22-20-26)38(43(2,41)42)23-11-18-33(39)37(25-28-14-9-10-17-31(28)35)32(24-27-12-5-3-6-13-27)34(40)36-29-15-7-4-8-16-29/h3,5-6,9-10,12-14,17,19-22,29,32H,4,7-8,11,15-16,18,23-25H2,1-2H3,(H,36,40)/t32-/m0/s1.

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

N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 607.79 g/mol, XLogP of 5.77, 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]-N-[(2-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 100611035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).