N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(8-methylpurin-9-yl)acetamide

C28H35N7O4S — CID 146000110

About N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(8-methylpurin-9-yl)acetamide

N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(8-methylpurin-9-yl)acetamide (PubChem CID 146000110) has the molecular formula C28H35N7O4S and a molecular weight of 565.70 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(8-methylpurin-9-yl)acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(8-methylpurin-9-yl)acetamide
• PubChem CID: 146000110
• Molecular Formula: C28H35N7O4S
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.25
• IUPAC Name: N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(8-methylpurin-9-yl)acetamide
• SMILES: Cc1nc2cncnc2n1CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C28H35N7O4S/c1-19(2)15-34(40(38,39)23-11-9-22(29)10-12-23)16-26(36)24(13-21-7-5-4-6-8-21)33-27(37)17-35-20(3)32-25-14-30-18-31-28(25)35/h4-12,14,18-19,24,26,36H,13,15-17,29H2,1-3H3,(H,33,37)/t24-,26+/m0/s1
• InChIKey: CKZBCKLTKSXLST-AZGAKELHSA-N
• XLogP: 2.15
• TPSA: 156.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	3
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-(8-methylpurin-9-yl)acetamide?

The IUPAC name of N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(8-methylpurin-9-yl)acetamide (CID 146000110) is N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(8-methylpurin-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-(8-methylpurin-9-yl)acetamide?

The canonical SMILES for N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(8-methylpurin-9-yl)acetamide is Cc1nc2cncnc2n1CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)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-(8-methylpurin-9-yl)acetamide?

The InChIKey is CKZBCKLTKSXLST-AZGAKELHSA-N. The full InChI is InChI=1S/C28H35N7O4S/c1-19(2)15-34(40(38,39)23-11-9-22(29)10-12-23)16-26(36)24(13-21-7-5-4-6-8-21)33-27(37)17-35-20(3)32-25-14-30-18-31-28(25)35/h4-12,14,18-19,24,26,36H,13,15-17,29H2,1-3H3,(H,33,37)/t24-,26+/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-(8-methylpurin-9-yl)acetamide?

N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(8-methylpurin-9-yl)acetamide has a molecular weight of 565.70 g/mol, XLogP of 2.15, 12 rotatable bonds, 3 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-(8-methylpurin-9-yl)acetamide is sourced from PubChem (CID 146000110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).