N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide

C32H40ClN3O4S — CID 125094111

About N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide

N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 125094111) has the molecular formula C32H40ClN3O4S and a molecular weight of 598.21 g/mol. Its IUPAC name is N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
• PubChem CID: 125094111
• Molecular Formula: C32H40ClN3O4S
• Molecular Weight: 598.21 g/mol
• Exact Mass: 597.24
• IUPAC Name: N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
• SMILES: CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O
• InChI: InChI=1S/C32H40ClN3O4S/c1-5-25(3)34-32(38)30(22-26-14-7-6-8-15-26)35(23-27-16-9-10-18-29(27)33)31(37)19-12-20-36(41(4,39)40)28-17-11-13-24(2)21-28/h6-11,13-18,21,25,30H,5,12,19-20,22-23H2,1-4H3,(H,34,38)/t25-,30+/m1/s1
• InChIKey: BONZAAYISRAEBG-RNAHPLFWSA-N
• XLogP: 5.75
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.21
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide (CID 125094111) is N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide.

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

The canonical SMILES for N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide is CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O.

What is the InChIKey of N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide?

The InChIKey is BONZAAYISRAEBG-RNAHPLFWSA-N. The full InChI is InChI=1S/C32H40ClN3O4S/c1-5-25(3)34-32(38)30(22-26-14-7-6-8-15-26)35(23-27-16-9-10-18-29(27)33)31(37)19-12-20-36(41(4,39)40)28-17-11-13-24(2)21-28/h6-11,13-18,21,25,30H,5,12,19-20,22-23H2,1-4H3,(H,34,38)/t25-,30+/m1/s1.

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

N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 598.21 g/mol, XLogP of 5.75, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125094111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).