N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide

C32H50N4O7S — CID 22563989

About N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide

N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide (PubChem CID 22563989) has the molecular formula C32H50N4O7S and a molecular weight of 634.84 g/mol. Its IUPAC name is N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide
• PubChem CID: 22563989
• Molecular Formula: C32H50N4O7S
• Molecular Weight: 634.84 g/mol
• Exact Mass: 634.34
• IUPAC Name: N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide
• SMILES: COCCNCC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1)C(C)(C)C
• InChI: InChI=1S/C32H50N4O7S/c1-23(2)21-36(44(40,41)26-15-13-25(43-7)14-16-26)22-28(37)27(19-24-11-9-8-10-12-24)34-31(39)30(32(3,4)5)35-29(38)20-33-17-18-42-6/h8-16,23,27-28,30,33,37H,17-22H2,1-7H3,(H,34,39)(H,35,38)
• InChIKey: PSVZUPJXOCLRFS-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 146.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.84
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide?

The IUPAC name of N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide (CID 22563989) is N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide.

What is the SMILES notation for N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide?

The canonical SMILES for N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide is COCCNCC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1)C(C)(C)C.

What is the InChIKey of N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide?

The InChIKey is PSVZUPJXOCLRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N4O7S/c1-23(2)21-36(44(40,41)26-15-13-25(43-7)14-16-26)22-28(37)27(19-24-11-9-8-10-12-24)34-31(39)30(32(3,4)5)35-29(38)20-33-17-18-42-6/h8-16,23,27-28,30,33,37H,17-22H2,1-7H3,(H,34,39)(H,35,38).

What are the key properties of N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide?

N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide has a molecular weight of 634.84 g/mol, XLogP of 2.20, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide is sourced from PubChem (CID 22563989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).