N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2-(1-pyridin-2-ylcyclohexyl)acetamide

C33H42N4O6S — CID 53237312

About N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2-(1-pyridin-2-ylcyclohexyl)acetamide

N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2-(1-pyridin-2-ylcyclohexyl)acetamide (PubChem CID 53237312) has the molecular formula C33H42N4O6S and a molecular weight of 622.79 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2-(1-pyridin-2-ylcyclohexyl)acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2-(1-pyridin-2-ylcyclohexyl)acetamide
• PubChem CID: 53237312
• Molecular Formula: C33H42N4O6S
• Molecular Weight: 622.79 g/mol
• Exact Mass: 622.28
• IUPAC Name: N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2-(1-pyridin-2-ylcyclohexyl)acetamide
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CC1(c2ccccn2)CCCCC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C33H42N4O6S/c1-25(2)23-36(44(42,43)28-16-14-27(15-17-28)37(40)41)24-30(38)29(21-26-11-5-3-6-12-26)35-32(39)22-33(18-8-4-9-19-33)31-13-7-10-20-34-31/h3,5-7,10-17,20,25,29-30,38H,4,8-9,18-19,21-24H2,1-2H3,(H,35,39)/t29-,30+/m0/s1
• InChIKey: AJHPOTCEWGNSRB-XZWHSSHBSA-N
• XLogP: 5.02
• TPSA: 142.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.79
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2-(1-pyridin-2-ylcyclohexyl)acetamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2-(1-pyridin-2-ylcyclohexyl)acetamide (CID 53237312) is N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2-(1-pyridin-2-ylcyclohexyl)acetamide.

What is the SMILES notation for N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2-(1-pyridin-2-ylcyclohexyl)acetamide?

The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2-(1-pyridin-2-ylcyclohexyl)acetamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CC1(c2ccccn2)CCCCC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2-(1-pyridin-2-ylcyclohexyl)acetamide?

The InChIKey is AJHPOTCEWGNSRB-XZWHSSHBSA-N. The full InChI is InChI=1S/C33H42N4O6S/c1-25(2)23-36(44(42,43)28-16-14-27(15-17-28)37(40)41)24-30(38)29(21-26-11-5-3-6-12-26)35-32(39)22-33(18-8-4-9-19-33)31-13-7-10-20-34-31/h3,5-7,10-17,20,25,29-30,38H,4,8-9,18-19,21-24H2,1-2H3,(H,35,39)/t29-,30+/m0/s1.

What are the key properties of N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2-(1-pyridin-2-ylcyclohexyl)acetamide?

N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2-(1-pyridin-2-ylcyclohexyl)acetamide has a molecular weight of 622.79 g/mol, XLogP of 5.02, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2-(1-pyridin-2-ylcyclohexyl)acetamide is sourced from PubChem (CID 53237312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).