N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide

C30H43N3O4S — CID 125062695

About N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide

N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide (PubChem CID 125062695) has the molecular formula C30H43N3O4S and a molecular weight of 541.76 g/mol. Its IUPAC name is N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
• PubChem CID: 125062695
• Molecular Formula: C30H43N3O4S
• Molecular Weight: 541.76 g/mol
• Exact Mass: 541.30
• IUPAC Name: N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
• SMILES: CCc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1
• InChI: InChI=1S/C30H43N3O4S/c1-5-25-16-18-28(19-17-25)33(38(4,36)37)20-10-15-29(34)32(22-26-12-9-11-23(2)21-26)24(3)30(35)31-27-13-7-6-8-14-27/h9,11-12,16-19,21,24,27H,5-8,10,13-15,20,22H2,1-4H3,(H,31,35)/t24-/m1/s1
• InChIKey: ZAAKWXDCRWCGCH-XMMPIXPASA-N
• XLogP: 4.97
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.76
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide (CID 125062695) is N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide.

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

The canonical SMILES for N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide is CCc1ccc(N(CCCC(=O)N(Cc2cccc(C)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]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide?

The InChIKey is ZAAKWXDCRWCGCH-XMMPIXPASA-N. The full InChI is InChI=1S/C30H43N3O4S/c1-5-25-16-18-28(19-17-25)33(38(4,36)37)20-10-15-29(34)32(22-26-12-9-11-23(2)21-26)24(3)30(35)31-27-13-7-6-8-14-27/h9,11-12,16-19,21,24,27H,5-8,10,13-15,20,22H2,1-4H3,(H,31,35)/t24-/m1/s1.

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

N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide has a molecular weight of 541.76 g/mol, XLogP of 4.97, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide is sourced from PubChem (CID 125062695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).