N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-methyl-2-[(3R)-oxolan-3-yl]oxybenzamide

C33H42N2O7S — CID 53237999

About N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-methyl-2-[(3R)-oxolan-3-yl]oxybenzamide

N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-methyl-2-[(3R)-oxolan-3-yl]oxybenzamide (PubChem CID 53237999) has the molecular formula C33H42N2O7S and a molecular weight of 610.77 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-methyl-2-[(3R)-oxolan-3-yl]oxybenzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-methyl-2-[(3R)-oxolan-3-yl]oxybenzamide
• PubChem CID: 53237999
• Molecular Formula: C33H42N2O7S
• Molecular Weight: 610.77 g/mol
• Exact Mass: 610.27
• IUPAC Name: N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-methyl-2-[(3R)-oxolan-3-yl]oxybenzamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc(C)cc2O[C@@H]2CCOC2)cc1
• InChI: InChI=1S/C33H42N2O7S/c1-23(2)20-35(43(38,39)28-13-11-26(40-4)12-14-28)21-31(36)30(19-25-8-6-5-7-9-25)34-33(37)29-15-10-24(3)18-32(29)42-27-16-17-41-22-27/h5-15,18,23,27,30-31,36H,16-17,19-22H2,1-4H3,(H,34,37)/t27-,30+,31-/m1/s1
• InChIKey: LOVHNSXKSGZSJG-JMJMSVOMSA-N
• XLogP: 4.22
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.77
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-methyl-2-[(3R)-oxolan-3-yl]oxybenzamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-methyl-2-[(3R)-oxolan-3-yl]oxybenzamide (CID 53237999) is N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-methyl-2-[(3R)-oxolan-3-yl]oxybenzamide.

What is the SMILES notation for N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-methyl-2-[(3R)-oxolan-3-yl]oxybenzamide?

The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-methyl-2-[(3R)-oxolan-3-yl]oxybenzamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc(C)cc2O[C@@H]2CCOC2)cc1.

What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-methyl-2-[(3R)-oxolan-3-yl]oxybenzamide?

The InChIKey is LOVHNSXKSGZSJG-JMJMSVOMSA-N. The full InChI is InChI=1S/C33H42N2O7S/c1-23(2)20-35(43(38,39)28-13-11-26(40-4)12-14-28)21-31(36)30(19-25-8-6-5-7-9-25)34-33(37)29-15-10-24(3)18-32(29)42-27-16-17-41-22-27/h5-15,18,23,27,30-31,36H,16-17,19-22H2,1-4H3,(H,34,37)/t27-,30+,31-/m1/s1.

What are the key properties of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-methyl-2-[(3R)-oxolan-3-yl]oxybenzamide?

N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-methyl-2-[(3R)-oxolan-3-yl]oxybenzamide has a molecular weight of 610.77 g/mol, XLogP of 4.22, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-methyl-2-[(3R)-oxolan-3-yl]oxybenzamide is sourced from PubChem (CID 53237999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).