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

C28H37Cl2N3O5S — CID 125059040

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

N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide (PubChem CID 125059040) has the molecular formula C28H37Cl2N3O5S and a molecular weight of 598.59 g/mol. Its IUPAC name is N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
• PubChem CID: 125059040
• Molecular Formula: C28H37Cl2N3O5S
• Molecular Weight: 598.59 g/mol
• Exact Mass: 597.18
• IUPAC Name: N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
• SMILES: COc1ccc(N(CCCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1
• InChI: InChI=1S/C28H37Cl2N3O5S/c1-20(28(35)31-22-8-5-4-6-9-22)32(19-21-11-16-25(29)26(30)18-21)27(34)10-7-17-33(39(3,36)37)23-12-14-24(38-2)15-13-23/h11-16,18,20,22H,4-10,17,19H2,1-3H3,(H,31,35)/t20-/m1/s1
• InChIKey: PRKHYVKQVLXJLK-HXUWFJFHSA-N
• XLogP: 5.41
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.59
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide?

The IUPAC name of N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide (CID 125059040) is N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide.

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

The canonical SMILES for N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide is COc1ccc(N(CCCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1.

What is the InChIKey of N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide?

The InChIKey is PRKHYVKQVLXJLK-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H37Cl2N3O5S/c1-20(28(35)31-22-8-5-4-6-9-22)32(19-21-11-16-25(29)26(30)18-21)27(34)10-7-17-33(39(3,36)37)23-12-14-24(38-2)15-13-23/h11-16,18,20,22H,4-10,17,19H2,1-3H3,(H,31,35)/t20-/m1/s1.

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

N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 598.59 g/mol, XLogP of 5.41, 12 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-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125059040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).