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

C30H37N3O5S — CID 100690506

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

4-(3-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide (PubChem CID 100690506) has the molecular formula C30H37N3O5S and a molecular weight of 551.71 g/mol. Its IUPAC name is 4-(3-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: 4-(3-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
• PubChem CID: 100690506
• Molecular Formula: C30H37N3O5S
• Molecular Weight: 551.71 g/mol
• Exact Mass: 551.25
• IUPAC Name: 4-(3-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
• SMILES: CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O
• InChI: InChI=1S/C30H37N3O5S/c1-23-15-17-25(18-16-23)22-32(28(30(35)31-2)20-24-10-6-5-7-11-24)29(34)14-9-19-33(39(4,36)37)26-12-8-13-27(21-26)38-3/h5-8,10-13,15-18,21,28H,9,14,19-20,22H2,1-4H3,(H,31,35)/t28-/m0/s1
• InChIKey: PQGNLKLJHSZEGX-NDEPHWFRSA-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-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide?

The IUPAC name of 4-(3-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide (CID 100690506) is 4-(3-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide.

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

The canonical SMILES for 4-(3-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide is CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O.

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

The InChIKey is PQGNLKLJHSZEGX-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H37N3O5S/c1-23-15-17-25(18-16-23)22-32(28(30(35)31-2)20-24-10-6-5-7-11-24)29(34)14-9-19-33(39(4,36)37)26-12-8-13-27(21-26)38-3/h5-8,10-13,15-18,21,28H,9,14,19-20,22H2,1-4H3,(H,31,35)/t28-/m0/s1.

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

4-(3-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-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-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide is sourced from PubChem (CID 100690506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).