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

C29H35N3O4S — CID 100663779

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

N-benzyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 100663779) has the molecular formula C29H35N3O4S and a molecular weight of 521.68 g/mol. Its IUPAC name is N-benzyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-benzyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
• PubChem CID: 100663779
• Molecular Formula: C29H35N3O4S
• Molecular Weight: 521.68 g/mol
• Exact Mass: 521.23
• IUPAC Name: N-benzyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
• SMILES: CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O
• InChI: InChI=1S/C29H35N3O4S/c1-23-12-10-17-26(20-23)32(37(3,35)36)19-11-18-28(33)31(22-25-15-8-5-9-16-25)27(29(34)30-2)21-24-13-6-4-7-14-24/h4-10,12-17,20,27H,11,18-19,21-22H2,1-3H3,(H,30,34)/t27-/m1/s1
• InChIKey: NTTOABZVUOHMBA-HHHXNRCGSA-N
• XLogP: 3.93
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.68
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-benzyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide (CID 100663779) is N-benzyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide.

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

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

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

The InChIKey is NTTOABZVUOHMBA-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H35N3O4S/c1-23-12-10-17-26(20-23)32(37(3,35)36)19-11-18-28(33)31(22-25-15-8-5-9-16-25)27(29(34)30-2)21-24-13-6-4-7-14-24/h4-10,12-17,20,27H,11,18-19,21-22H2,1-3H3,(H,30,34)/t27-/m1/s1.

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

N-benzyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 521.68 g/mol, XLogP of 3.93, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 100663779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).