N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide

C34H41Cl2N3O5S — CID 125069263

About N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide

N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide (PubChem CID 125069263) has the molecular formula C34H41Cl2N3O5S and a molecular weight of 674.69 g/mol. Its IUPAC name is N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
• PubChem CID: 125069263
• Molecular Formula: C34H41Cl2N3O5S
• Molecular Weight: 674.69 g/mol
• Exact Mass: 673.21
• IUPAC Name: N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
• SMILES: COc1ccc(N(CCCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1
• InChI: InChI=1S/C34H41Cl2N3O5S/c1-44-28-20-18-27(19-21-28)39(45(2,42)43)22-10-17-33(40)38(24-29-30(35)15-9-16-31(29)36)32(23-25-11-5-3-6-12-25)34(41)37-26-13-7-4-8-14-26/h3,5-6,9,11-12,15-16,18-21,26,32H,4,7-8,10,13-14,17,22-24H2,1-2H3,(H,37,41)/t32-/m1/s1
• InChIKey: BNEHXOAMLYIJEB-JGCGQSQUSA-N
• XLogP: 6.64
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.69
LogP ≤ 5	6.64
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-[(2,6-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide?

The IUPAC name of N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide (CID 125069263) is N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide.

What is the SMILES notation for N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide?

The canonical SMILES for N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide is COc1ccc(N(CCCC(=O)N(Cc2c(Cl)cccc2Cl)[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-[(2,6-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide?

The InChIKey is BNEHXOAMLYIJEB-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H41Cl2N3O5S/c1-44-28-20-18-27(19-21-28)39(45(2,42)43)22-10-17-33(40)38(24-29-30(35)15-9-16-31(29)36)32(23-25-11-5-3-6-12-25)34(41)37-26-13-7-4-8-14-26/h3,5-6,9,11-12,15-16,18-21,26,32H,4,7-8,10,13-14,17,22-24H2,1-2H3,(H,37,41)/t32-/m1/s1.

What are the key properties of N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide?

N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 674.69 g/mol, XLogP of 6.64, 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-[(2,6-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125069263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).