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

C34H42FN3O5S — CID 125075415

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

N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide (PubChem CID 125075415) has the molecular formula C34H42FN3O5S and a molecular weight of 623.79 g/mol. Its IUPAC name is N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
• PubChem CID: 125075415
• Molecular Formula: C34H42FN3O5S
• Molecular Weight: 623.79 g/mol
• Exact Mass: 623.28
• IUPAC Name: N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
• SMILES: COc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1
• InChI: InChI=1S/C34H42FN3O5S/c1-43-31-21-19-30(20-22-31)38(44(2,41)42)23-9-14-33(39)37(25-27-15-17-28(35)18-16-27)32(24-26-10-5-3-6-11-26)34(40)36-29-12-7-4-8-13-29/h3,5-6,10-11,15-22,29,32H,4,7-9,12-14,23-25H2,1-2H3,(H,36,40)/t32-/m1/s1
• InChIKey: IYRZKZOVLJWSPN-JGCGQSQUSA-N
• XLogP: 5.47
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.79
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide?

The IUPAC name of N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide (CID 125075415) is N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide.

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

The canonical SMILES for N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide is COc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1.

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

The InChIKey is IYRZKZOVLJWSPN-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H42FN3O5S/c1-43-31-21-19-30(20-22-31)38(44(2,41)42)23-9-14-33(39)37(25-27-15-17-28(35)18-16-27)32(24-26-10-5-3-6-11-26)34(40)36-29-12-7-4-8-13-29/h3,5-6,10-11,15-22,29,32H,4,7-9,12-14,23-25H2,1-2H3,(H,36,40)/t32-/m1/s1.

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

N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 623.79 g/mol, XLogP of 5.47, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125075415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).