benzyl-[(3R)-4-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

C29H35FN2O5S — CID 56611539

About benzyl-[(3R)-4-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

benzyl-[(3R)-4-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 56611539) has the molecular formula C29H35FN2O5S and a molecular weight of 542.67 g/mol. Its IUPAC name is benzyl-[(3R)-4-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: benzyl-[(3R)-4-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
• PubChem CID: 56611539
• Molecular Formula: C29H35FN2O5S
• Molecular Weight: 542.67 g/mol
• Exact Mass: 542.23
• IUPAC Name: benzyl-[(3R)-4-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
• SMILES: CC(C)CCN(C[C@@H](O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)O)S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C29H35FN2O5S/c1-22(2)17-18-31(38(36,37)26-15-13-25(30)14-16-26)21-28(33)27(19-23-9-5-3-6-10-23)32(29(34)35)20-24-11-7-4-8-12-24/h3-16,22,27-28,33H,17-21H2,1-2H3,(H,34,35)/t27?,28-/m1/s1
• InChIKey: QSVSKDPRUREBIP-PLYLYKGUSA-N
• XLogP: 5.01
• TPSA: 98.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.67
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of benzyl-[(3R)-4-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

The IUPAC name of benzyl-[(3R)-4-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 56611539) is benzyl-[(3R)-4-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

What is the SMILES notation for benzyl-[(3R)-4-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

The canonical SMILES for benzyl-[(3R)-4-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is CC(C)CCN(C[C@@H](O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)O)S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of benzyl-[(3R)-4-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

The InChIKey is QSVSKDPRUREBIP-PLYLYKGUSA-N. The full InChI is InChI=1S/C29H35FN2O5S/c1-22(2)17-18-31(38(36,37)26-15-13-25(30)14-16-26)21-28(33)27(19-23-9-5-3-6-10-23)32(29(34)35)20-24-11-7-4-8-12-24/h3-16,22,27-28,33H,17-21H2,1-2H3,(H,34,35)/t27?,28-/m1/s1.

What are the key properties of benzyl-[(3R)-4-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

benzyl-[(3R)-4-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 542.67 g/mol, XLogP of 5.01, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[(3R)-4-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 56611539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).