N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(6-oxo-1H-purin-9-yl)acetamide

C27H33N7O5S — CID 146001069

About N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(6-oxo-1H-purin-9-yl)acetamide

N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(6-oxo-1H-purin-9-yl)acetamide (PubChem CID 146001069) has the molecular formula C27H33N7O5S and a molecular weight of 567.67 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(6-oxo-1H-purin-9-yl)acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(6-oxo-1H-purin-9-yl)acetamide
• PubChem CID: 146001069
• Molecular Formula: C27H33N7O5S
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.23
• IUPAC Name: N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(6-oxo-1H-purin-9-yl)acetamide
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cn1cnc2c(=O)[nH]cnc21)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C27H33N7O5S/c1-18(2)13-34(40(38,39)21-10-8-20(28)9-11-21)14-23(35)22(12-19-6-4-3-5-7-19)32-24(36)15-33-17-31-25-26(33)29-16-30-27(25)37/h3-11,16-18,22-23,35H,12-15,28H2,1-2H3,(H,32,36)(H,29,30,37)/t22-,23+/m0/s1
• InChIKey: WFXPMTNHRFIZGP-XZOQPEGZSA-N
• XLogP: 1.14
• TPSA: 176.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(6-oxo-1H-purin-9-yl)acetamide?

The IUPAC name of N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(6-oxo-1H-purin-9-yl)acetamide (CID 146001069) is N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(6-oxo-1H-purin-9-yl)acetamide.

What is the SMILES notation for N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(6-oxo-1H-purin-9-yl)acetamide?

The canonical SMILES for N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(6-oxo-1H-purin-9-yl)acetamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cn1cnc2c(=O)[nH]cnc21)S(=O)(=O)c1ccc(N)cc1.

What is the InChIKey of N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(6-oxo-1H-purin-9-yl)acetamide?

The InChIKey is WFXPMTNHRFIZGP-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H33N7O5S/c1-18(2)13-34(40(38,39)21-10-8-20(28)9-11-21)14-23(35)22(12-19-6-4-3-5-7-19)32-24(36)15-33-17-31-25-26(33)29-16-30-27(25)37/h3-11,16-18,22-23,35H,12-15,28H2,1-2H3,(H,32,36)(H,29,30,37)/t22-,23+/m0/s1.

What are the key properties of N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(6-oxo-1H-purin-9-yl)acetamide?

N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(6-oxo-1H-purin-9-yl)acetamide has a molecular weight of 567.67 g/mol, XLogP of 1.14, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(6-oxo-1H-purin-9-yl)acetamide is sourced from PubChem (CID 146001069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).