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

C34H42ClN3O4S — CID 125104316

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

4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide (PubChem CID 125104316) has the molecular formula C34H42ClN3O4S and a molecular weight of 624.25 g/mol. Its IUPAC name is 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide
• PubChem CID: 125104316
• Molecular Formula: C34H42ClN3O4S
• Molecular Weight: 624.25 g/mol
• Exact Mass: 623.26
• IUPAC Name: 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide
• SMILES: Cc1ccccc1CN(C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O)[C@H](Cc1ccccc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C34H42ClN3O4S/c1-25-13-7-8-16-28(25)24-37(32(23-27-14-5-4-6-15-27)34(40)36-29-17-9-10-18-29)33(39)21-12-22-38(43(3,41)42)31-20-11-19-30(35)26(31)2/h4-8,11,13-16,19-20,29,32H,9-10,12,17-18,21-24H2,1-3H3,(H,36,40)/t32-/m1/s1
• InChIKey: XYAPBANXPMALIT-JGCGQSQUSA-N
• XLogP: 6.20
• 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	624.25
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide (CID 125104316) is 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide.

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

The canonical SMILES for 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide is Cc1ccccc1CN(C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O)[C@H](Cc1ccccc1)C(=O)NC1CCCC1.

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

The InChIKey is XYAPBANXPMALIT-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H42ClN3O4S/c1-25-13-7-8-16-28(25)24-37(32(23-27-14-5-4-6-15-27)34(40)36-29-17-9-10-18-29)33(39)21-12-22-38(43(3,41)42)31-20-11-19-30(35)26(31)2/h4-8,11,13-16,19-20,29,32H,9-10,12,17-18,21-24H2,1-3H3,(H,36,40)/t32-/m1/s1.

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

4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide has a molecular weight of 624.25 g/mol, XLogP of 6.20, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide is sourced from PubChem (CID 125104316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).