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

C31H37ClFN3O4S — CID 125098077

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

N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide (PubChem CID 125098077) has the molecular formula C31H37ClFN3O4S and a molecular weight of 602.17 g/mol. Its IUPAC name is N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
• PubChem CID: 125098077
• Molecular Formula: C31H37ClFN3O4S
• Molecular Weight: 602.17 g/mol
• Exact Mass: 601.22
• IUPAC Name: N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
• SMILES: CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O
• InChI: InChI=1S/C31H37ClFN3O4S/c1-4-23(2)34-31(38)29(21-24-9-6-5-7-10-24)35(22-25-12-14-26(32)15-13-25)30(37)11-8-20-36(41(3,39)40)28-18-16-27(33)17-19-28/h5-7,9-10,12-19,23,29H,4,8,11,20-22H2,1-3H3,(H,34,38)/t23-,29+/m1/s1
• InChIKey: FMJYWAKNOFJPKU-BTYSJIOQSA-N
• XLogP: 5.58
• 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	602.17
LogP ≤ 5	5.58
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-[(4-chlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide?

The IUPAC name of N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide (CID 125098077) is N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide.

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

The canonical SMILES for N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide is CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O.

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

The InChIKey is FMJYWAKNOFJPKU-BTYSJIOQSA-N. The full InChI is InChI=1S/C31H37ClFN3O4S/c1-4-23(2)34-31(38)29(21-24-9-6-5-7-10-24)35(22-25-12-14-26(32)15-13-25)30(37)11-8-20-36(41(3,39)40)28-18-16-27(33)17-19-28/h5-7,9-10,12-19,23,29H,4,8,11,20-22H2,1-3H3,(H,34,38)/t23-,29+/m1/s1.

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

N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide has a molecular weight of 602.17 g/mol, XLogP of 5.58, 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-[(4-chlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125098077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).