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

C30H38N2O6S — CID 57273465

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

benzyl-[(3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-1-phenylbutan-2-yl]carbamic acid (PubChem CID 57273465) has the molecular formula C30H38N2O6S and a molecular weight of 554.71 g/mol. Its IUPAC name is benzyl-[(3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: benzyl-[(3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-1-phenylbutan-2-yl]carbamic acid
• PubChem CID: 57273465
• Molecular Formula: C30H38N2O6S
• Molecular Weight: 554.71 g/mol
• Exact Mass: 554.25
• IUPAC Name: benzyl-[(3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-1-phenylbutan-2-yl]carbamic acid
• SMILES: COc1ccc(S(=O)(=O)N(CCC(C)C)C[C@@H](O)C(Cc2ccccc2)N(Cc2ccccc2)C(=O)O)cc1
• InChI: InChI=1S/C30H38N2O6S/c1-23(2)18-19-31(39(36,37)27-16-14-26(38-3)15-17-27)22-29(33)28(20-24-10-6-4-7-11-24)32(30(34)35)21-25-12-8-5-9-13-25/h4-17,23,28-29,33H,18-22H2,1-3H3,(H,34,35)/t28?,29-/m1/s1
• InChIKey: WIULEUQLIXMOFJ-YPJJGMIRSA-N
• XLogP: 4.88
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.71
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of benzyl-[(3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-1-phenylbutan-2-yl]carbamic acid (CID 57273465) is benzyl-[(3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-1-phenylbutan-2-yl]carbamic acid.

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

The canonical SMILES for benzyl-[(3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-1-phenylbutan-2-yl]carbamic acid is COc1ccc(S(=O)(=O)N(CCC(C)C)C[C@@H](O)C(Cc2ccccc2)N(Cc2ccccc2)C(=O)O)cc1.

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

The InChIKey is WIULEUQLIXMOFJ-YPJJGMIRSA-N. The full InChI is InChI=1S/C30H38N2O6S/c1-23(2)18-19-31(39(36,37)27-16-14-26(38-3)15-17-27)22-29(33)28(20-24-10-6-4-7-11-24)32(30(34)35)21-25-12-8-5-9-13-25/h4-17,23,28-29,33H,18-22H2,1-3H3,(H,34,35)/t28?,29-/m1/s1.

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

benzyl-[(3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 554.71 g/mol, XLogP of 4.88, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[(3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 57273465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).