4-(3-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide

C30H37N3O5S — CID 100681760

About 4-(3-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide

4-(3-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide (PubChem CID 100681760) has the molecular formula C30H37N3O5S and a molecular weight of 551.71 g/mol. Its IUPAC name is 4-(3-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: 4-(3-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
• PubChem CID: 100681760
• Molecular Formula: C30H37N3O5S
• Molecular Weight: 551.71 g/mol
• Exact Mass: 551.25
• IUPAC Name: 4-(3-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
• SMILES: CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O
• InChI: InChI=1S/C30H37N3O5S/c1-23-11-8-14-25(19-23)22-32(28(30(35)31-2)20-24-12-6-5-7-13-24)29(34)17-10-18-33(39(4,36)37)26-15-9-16-27(21-26)38-3/h5-9,11-16,19,21,28H,10,17-18,20,22H2,1-4H3,(H,31,35)/t28-/m1/s1
• InChIKey: KAARNNMBRKFDMI-MUUNZHRXSA-N
• XLogP: 3.94
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.71
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-(3-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide (CID 100681760) is 4-(3-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide.

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

The canonical SMILES for 4-(3-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide is CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O.

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

The InChIKey is KAARNNMBRKFDMI-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H37N3O5S/c1-23-11-8-14-25(19-23)22-32(28(30(35)31-2)20-24-12-6-5-7-13-24)29(34)17-10-18-33(39(4,36)37)26-15-9-16-27(21-26)38-3/h5-9,11-16,19,21,28H,10,17-18,20,22H2,1-4H3,(H,31,35)/t28-/m1/s1.

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

4-(3-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide has a molecular weight of 551.71 g/mol, XLogP of 3.94, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide is sourced from PubChem (CID 100681760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).