N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide

C33H38Cl3N3O4S — CID 125070697

About N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide

N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide (PubChem CID 125070697) has the molecular formula C33H38Cl3N3O4S and a molecular weight of 679.11 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide
• PubChem CID: 125070697
• Molecular Formula: C33H38Cl3N3O4S
• Molecular Weight: 679.11 g/mol
• Exact Mass: 677.16
• IUPAC Name: N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide
• SMILES: CS(=O)(=O)N(CCCC(=O)N(Cc1ccccc1Cl)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C33H38Cl3N3O4S/c1-44(42,43)39(30-22-26(34)18-19-29(30)36)20-10-17-32(40)38(23-25-13-8-9-16-28(25)35)31(21-24-11-4-2-5-12-24)33(41)37-27-14-6-3-7-15-27/h2,4-5,8-9,11-13,16,18-19,22,27,31H,3,6-7,10,14-15,17,20-21,23H2,1H3,(H,37,41)/t31-/m1/s1
• InChIKey: DTCUNTDMWJYMRA-WJOKGBTCSA-N
• XLogP: 7.28
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.11
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide?

The IUPAC name of N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide (CID 125070697) is N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide.

What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide?

The canonical SMILES for N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide is CS(=O)(=O)N(CCCC(=O)N(Cc1ccccc1Cl)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1cc(Cl)ccc1Cl.

What is the InChIKey of N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide?

The InChIKey is DTCUNTDMWJYMRA-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H38Cl3N3O4S/c1-44(42,43)39(30-22-26(34)18-19-29(30)36)20-10-17-32(40)38(23-25-13-8-9-16-28(25)35)31(21-24-11-4-2-5-12-24)33(41)37-27-14-6-3-7-15-27/h2,4-5,8-9,11-13,16,18-19,22,27,31H,3,6-7,10,14-15,17,20-21,23H2,1H3,(H,37,41)/t31-/m1/s1.

What are the key properties of N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide?

N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide has a molecular weight of 679.11 g/mol, XLogP of 7.28, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125070697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).