(2S)-N-[(2S)-butan-2-yl]-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

C31H38FN3O5S — CID 125112327

About (2S)-N-[(2S)-butan-2-yl]-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

(2S)-N-[(2S)-butan-2-yl]-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 125112327) has the molecular formula C31H38FN3O5S and a molecular weight of 583.73 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-butan-2-yl]-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 125112327
• Molecular Formula: C31H38FN3O5S
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.25
• IUPAC Name: (2S)-N-[(2S)-butan-2-yl]-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O
• InChI: InChI=1S/C31H38FN3O5S/c1-6-23(3)33-31(37)28(19-24-12-8-7-9-13-24)34(20-25-14-10-11-15-26(25)32)30(36)21-35(41(5,38)39)27-18-22(2)16-17-29(27)40-4/h7-18,23,28H,6,19-21H2,1-5H3,(H,33,37)/t23-,28-/m0/s1
• InChIKey: YQBVWBOKEXFVRH-FIPFOOKPSA-N
• XLogP: 4.46
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 125112327) is (2S)-N-[(2S)-butan-2-yl]-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O.

What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The InChIKey is YQBVWBOKEXFVRH-FIPFOOKPSA-N. The full InChI is InChI=1S/C31H38FN3O5S/c1-6-23(3)33-31(37)28(19-24-12-8-7-9-13-24)34(20-25-14-10-11-15-26(25)32)30(36)21-35(41(5,38)39)27-18-22(2)16-17-29(27)40-4/h7-18,23,28H,6,19-21H2,1-5H3,(H,33,37)/t23-,28-/m0/s1.

What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?

(2S)-N-[(2S)-butan-2-yl]-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 583.73 g/mol, XLogP of 4.46, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-butan-2-yl]-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125112327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).