2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-3-methylbutanamide

C29H43N3O5S — CID 58358964

About 2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-3-methylbutanamide

2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-3-methylbutanamide (PubChem CID 58358964) has the molecular formula C29H43N3O5S and a molecular weight of 545.75 g/mol. Its IUPAC name is 2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: 2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-3-methylbutanamide
• PubChem CID: 58358964
• Molecular Formula: C29H43N3O5S
• Molecular Weight: 545.75 g/mol
• Exact Mass: 545.29
• IUPAC Name: 2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-3-methylbutanamide
• SMILES: CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(C)=O)C(C)C)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C29H43N3O5S/c1-6-7-11-18-32(38(36,37)25-16-14-22(4)15-17-25)20-27(34)26(19-24-12-9-8-10-13-24)31-29(35)28(21(2)3)30-23(5)33/h8-10,12-17,21,26-28,34H,6-7,11,18-20H2,1-5H3,(H,30,33)(H,31,35)/t26-,27+,28?/m0/s1
• InChIKey: ROVOOXRSMZLQSH-MDEZFMAYSA-N
• XLogP: 3.43
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.75
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-3-methylbutanamide?

The IUPAC name of 2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-3-methylbutanamide (CID 58358964) is 2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-3-methylbutanamide.

What is the SMILES notation for 2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-3-methylbutanamide?

The canonical SMILES for 2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-3-methylbutanamide is CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(C)=O)C(C)C)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of 2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-3-methylbutanamide?

The InChIKey is ROVOOXRSMZLQSH-MDEZFMAYSA-N. The full InChI is InChI=1S/C29H43N3O5S/c1-6-7-11-18-32(38(36,37)25-16-14-22(4)15-17-25)20-27(34)26(19-24-12-9-8-10-13-24)31-29(35)28(21(2)3)30-23(5)33/h8-10,12-17,21,26-28,34H,6-7,11,18-20H2,1-5H3,(H,30,33)(H,31,35)/t26-,27+,28?/m0/s1.

What are the key properties of 2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-3-methylbutanamide?

2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-3-methylbutanamide has a molecular weight of 545.75 g/mol, XLogP of 3.43, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 58358964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).