N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide

C33H40FN3O4S — CID 125094721

About N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide

N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide (PubChem CID 125094721) has the molecular formula C33H40FN3O4S and a molecular weight of 593.77 g/mol. Its IUPAC name is N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
• PubChem CID: 125094721
• Molecular Formula: C33H40FN3O4S
• Molecular Weight: 593.77 g/mol
• Exact Mass: 593.27
• IUPAC Name: N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
• SMILES: Cc1cccc(CN(C(=O)CCCN(c2ccccc2F)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1
• InChI: InChI=1S/C33H40FN3O4S/c1-25-12-10-15-27(22-25)24-36(31(23-26-13-4-3-5-14-26)33(39)35-28-16-6-7-17-28)32(38)20-11-21-37(42(2,40)41)30-19-9-8-18-29(30)34/h3-5,8-10,12-15,18-19,22,28,31H,6-7,11,16-17,20-21,23-24H2,1-2H3,(H,35,39)/t31-/m1/s1
• InChIKey: MQLYTGGCZGCMAC-WJOKGBTCSA-N
• XLogP: 5.38
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.77
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide (CID 125094721) is N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide.

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

The canonical SMILES for N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide is Cc1cccc(CN(C(=O)CCCN(c2ccccc2F)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1.

What is the InChIKey of N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide?

The InChIKey is MQLYTGGCZGCMAC-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H40FN3O4S/c1-25-12-10-15-27(22-25)24-36(31(23-26-13-4-3-5-14-26)33(39)35-28-16-6-7-17-28)32(38)20-11-21-37(42(2,40)41)30-19-9-8-18-29(30)34/h3-5,8-10,12-15,18-19,22,28,31H,6-7,11,16-17,20-21,23-24H2,1-2H3,(H,35,39)/t31-/m1/s1.

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

N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide has a molecular weight of 593.77 g/mol, XLogP of 5.38, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide is sourced from PubChem (CID 125094721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).