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

C34H42ClN3O4S — CID 125083521

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

N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 125083521) has the molecular formula C34H42ClN3O4S and a molecular weight of 624.25 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
• PubChem CID: 125083521
• Molecular Formula: C34H42ClN3O4S
• Molecular Weight: 624.25 g/mol
• Exact Mass: 623.26
• IUPAC Name: N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
• SMILES: Cc1cccc(N(CCCC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)c1
• InChI: InChI=1S/C34H42ClN3O4S/c1-26-12-9-19-31(22-26)38(43(2,41)42)21-11-20-33(39)37(25-28-15-10-16-29(35)23-28)32(24-27-13-5-3-6-14-27)34(40)36-30-17-7-4-8-18-30/h3,5-6,9-10,12-16,19,22-23,30,32H,4,7-8,11,17-18,20-21,24-25H2,1-2H3,(H,36,40)/t32-/m1/s1
• InChIKey: QCIOBQHTDTZVQY-JGCGQSQUSA-N
• XLogP: 6.28
• 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	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide (CID 125083521) is N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide.

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

The canonical SMILES for N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide is Cc1cccc(N(CCCC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)c1.

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

The InChIKey is QCIOBQHTDTZVQY-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H42ClN3O4S/c1-26-12-9-19-31(22-26)38(43(2,41)42)21-11-20-33(39)37(25-28-15-10-16-29(35)23-28)32(24-27-13-5-3-6-14-27)34(40)36-30-17-7-4-8-18-30/h3,5-6,9-10,12-16,19,22-23,30,32H,4,7-8,11,17-18,20-21,24-25H2,1-2H3,(H,36,40)/t32-/m1/s1.

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

N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 624.25 g/mol, XLogP of 6.28, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125083521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).