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

C27H33N3O6S — CID 176513917

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

N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,4-dihydroxybenzamide (PubChem CID 176513917) has the molecular formula C27H33N3O6S and a molecular weight of 527.64 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,4-dihydroxybenzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,4-dihydroxybenzamide
• PubChem CID: 176513917
• Molecular Formula: C27H33N3O6S
• Molecular Weight: 527.64 g/mol
• Exact Mass: 527.21
• IUPAC Name: N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,4-dihydroxybenzamide
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)c(O)c1)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C27H33N3O6S/c1-18(2)16-30(37(35,36)22-11-9-21(28)10-12-22)17-26(33)23(14-19-6-4-3-5-7-19)29-27(34)20-8-13-24(31)25(32)15-20/h3-13,15,18,23,26,31-33H,14,16-17,28H2,1-2H3,(H,29,34)/t23-,26+/m0/s1
• InChIKey: UCHRNBQHYTVSTP-JYFHCDHNSA-N
• XLogP: 2.73
• TPSA: 153.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.64
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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]-3,4-dihydroxybenzamide?

The IUPAC name of N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,4-dihydroxybenzamide (CID 176513917) is N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,4-dihydroxybenzamide.

What is the SMILES notation for N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,4-dihydroxybenzamide?

The canonical SMILES for N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,4-dihydroxybenzamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)c(O)c1)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]-3,4-dihydroxybenzamide?

The InChIKey is UCHRNBQHYTVSTP-JYFHCDHNSA-N. The full InChI is InChI=1S/C27H33N3O6S/c1-18(2)16-30(37(35,36)22-11-9-21(28)10-12-22)17-26(33)23(14-19-6-4-3-5-7-19)29-27(34)20-8-13-24(31)25(32)15-20/h3-13,15,18,23,26,31-33H,14,16-17,28H2,1-2H3,(H,29,34)/t23-,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]-3,4-dihydroxybenzamide?

N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,4-dihydroxybenzamide has a molecular weight of 527.64 g/mol, XLogP of 2.73, 11 rotatable bonds, 5 hydrogen bond donors, and 7 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]-3,4-dihydroxybenzamide is sourced from PubChem (CID 176513917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).