2-(2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide

C31H40N2O6S — CID 5276500

About 2-(2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide

2-(2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide (PubChem CID 5276500) has the molecular formula C31H40N2O6S and a molecular weight of 568.74 g/mol. Its IUPAC name is 2-(2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
• PubChem CID: 5276500
• Molecular Formula: C31H40N2O6S
• Molecular Weight: 568.74 g/mol
• Exact Mass: 568.26
• IUPAC Name: 2-(2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)COc2c(C)cccc2C)cc1
• InChI: InChI=1S/C31H40N2O6S/c1-22(2)19-33(40(36,37)27-16-14-26(38-5)15-17-27)20-29(34)28(18-25-12-7-6-8-13-25)32-30(35)21-39-31-23(3)10-9-11-24(31)4/h6-17,22,28-29,34H,18-21H2,1-5H3,(H,32,35)/t28-,29+/m0/s1
• InChIKey: ZSYOFCMRZNNECL-URLMMPGGSA-N
• XLogP: 4.13
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.74
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide?

The IUPAC name of 2-(2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide (CID 5276500) is 2-(2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide.

What is the SMILES notation for 2-(2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide?

The canonical SMILES for 2-(2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)COc2c(C)cccc2C)cc1.

What is the InChIKey of 2-(2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide?

The InChIKey is ZSYOFCMRZNNECL-URLMMPGGSA-N. The full InChI is InChI=1S/C31H40N2O6S/c1-22(2)19-33(40(36,37)27-16-14-26(38-5)15-17-27)20-29(34)28(18-25-12-7-6-8-13-25)32-30(35)21-39-31-23(3)10-9-11-24(31)4/h6-17,22,28-29,34H,18-21H2,1-5H3,(H,32,35)/t28-,29+/m0/s1.

What are the key properties of 2-(2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide?

2-(2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide has a molecular weight of 568.74 g/mol, XLogP of 4.13, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 5276500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).