N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(2-methylphenoxy)acetamide

C30H38N2O6S — CID 54511026

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

N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(2-methylphenoxy)acetamide (PubChem CID 54511026) has the molecular formula C30H38N2O6S and a molecular weight of 554.71 g/mol. Its IUPAC name is N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(2-methylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(2-methylphenoxy)acetamide
• PubChem CID: 54511026
• Molecular Formula: C30H38N2O6S
• Molecular Weight: 554.71 g/mol
• Exact Mass: 554.25
• IUPAC Name: N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(2-methylphenoxy)acetamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)[C@H](Cc2ccccc2)NC(=O)COc2ccccc2C)cc1
• InChI: InChI=1S/C30H38N2O6S/c1-22(2)19-32(39(35,36)26-16-14-25(37-4)15-17-26)20-28(33)27(18-24-11-6-5-7-12-24)31-30(34)21-38-29-13-9-8-10-23(29)3/h5-17,22,27-28,33H,18-21H2,1-4H3,(H,31,34)/t27-,28?/m0/s1
• InChIKey: YJCXRASSAMFVGE-MBMZGMDYSA-N
• XLogP: 3.82
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.71
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(2-methylphenoxy)acetamide (CID 54511026) is N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(2-methylphenoxy)acetamide.

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

The canonical SMILES for N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(2-methylphenoxy)acetamide is COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)[C@H](Cc2ccccc2)NC(=O)COc2ccccc2C)cc1.

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

The InChIKey is YJCXRASSAMFVGE-MBMZGMDYSA-N. The full InChI is InChI=1S/C30H38N2O6S/c1-22(2)19-32(39(35,36)26-16-14-25(37-4)15-17-26)20-28(33)27(18-24-11-6-5-7-12-24)31-30(34)21-38-29-13-9-8-10-23(29)3/h5-17,22,27-28,33H,18-21H2,1-4H3,(H,31,34)/t27-,28?/m0/s1.

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

N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(2-methylphenoxy)acetamide has a molecular weight of 554.71 g/mol, XLogP of 3.82, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(2-methylphenoxy)acetamide is sourced from PubChem (CID 54511026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).