N-[(2S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide

C26H39N3O6S2 — CID 57205000

About N-[(2S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide

N-[(2S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide (PubChem CID 57205000) has the molecular formula C26H39N3O6S2 and a molecular weight of 553.75 g/mol. Its IUPAC name is N-[(2S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide.

Molecular Properties

• Compound Name: N-[(2S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide
• PubChem CID: 57205000
• Molecular Formula: C26H39N3O6S2
• Molecular Weight: 553.75 g/mol
• Exact Mass: 553.23
• IUPAC Name: N-[(2S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide
• SMILES: CC(C)CCN(CC(O)[C@H](Cc1ccccc1)NC(=O)C(C)CS(C)(=O)=O)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C26H39N3O6S2/c1-19(2)14-15-29(37(34,35)23-12-10-22(27)11-13-23)17-25(30)24(16-21-8-6-5-7-9-21)28-26(31)20(3)18-36(4,32)33/h5-13,19-20,24-25,30H,14-18,27H2,1-4H3,(H,28,31)/t20?,24-,25?/m0/s1
• InChIKey: IUZJMTFEHPCIRK-SILAFFCESA-N
• XLogP: 2.07
• TPSA: 146.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.75
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide?

The IUPAC name of N-[(2S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide (CID 57205000) is N-[(2S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide.

What is the SMILES notation for N-[(2S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide?

The canonical SMILES for N-[(2S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide is CC(C)CCN(CC(O)[C@H](Cc1ccccc1)NC(=O)C(C)CS(C)(=O)=O)S(=O)(=O)c1ccc(N)cc1.

What is the InChIKey of N-[(2S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide?

The InChIKey is IUZJMTFEHPCIRK-SILAFFCESA-N. The full InChI is InChI=1S/C26H39N3O6S2/c1-19(2)14-15-29(37(34,35)23-12-10-22(27)11-13-23)17-25(30)24(16-21-8-6-5-7-9-21)28-26(31)20(3)18-36(4,32)33/h5-13,19-20,24-25,30H,14-18,27H2,1-4H3,(H,28,31)/t20?,24-,25?/m0/s1.

What are the key properties of N-[(2S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide?

N-[(2S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide has a molecular weight of 553.75 g/mol, XLogP of 2.07, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide is sourced from PubChem (CID 57205000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).