(1S,2R,3R,4S)-1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxamide

C31H33N3O6 — CID 100893587

About (1S,2R,3R,4S)-1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxamide

(1S,2R,3R,4S)-1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 100893587) has the molecular formula C31H33N3O6 and a molecular weight of 543.62 g/mol. Its IUPAC name is (1S,2R,3R,4S)-1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2R,3R,4S)-1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxamide
• PubChem CID: 100893587
• Molecular Formula: C31H33N3O6
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.24
• IUPAC Name: (1S,2R,3R,4S)-1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxamide
• SMILES: Cc1ccc(NC(=O)[C@@H]2C(=O)C[C@](C)(O)[C@H](C(=O)Nc3ccc(C)cc3C)[C@H]2c2ccc([N+](=O)[O-])cc2)c(C)c1
• InChI: InChI=1S/C31H33N3O6/c1-17-6-12-23(19(3)14-17)32-29(36)27-25(35)16-31(5,38)28(26(27)21-8-10-22(11-9-21)34(39)40)30(37)33-24-13-7-18(2)15-20(24)4/h6-15,26-28,38H,16H2,1-5H3,(H,32,36)(H,33,37)/t26-,27+,28-,31-/m0/s1
• InChIKey: AVGYFSCQMANWHE-NFAPWKBDSA-N
• XLogP: 5.15
• TPSA: 138.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 (1S,2R,3R,4S)-1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxamide?

The IUPAC name of (1S,2R,3R,4S)-1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxamide (CID 100893587) is (1S,2R,3R,4S)-1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxamide.

What is the SMILES notation for (1S,2R,3R,4S)-1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxamide?

The canonical SMILES for (1S,2R,3R,4S)-1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxamide is Cc1ccc(NC(=O)[C@@H]2C(=O)C[C@](C)(O)[C@H](C(=O)Nc3ccc(C)cc3C)[C@H]2c2ccc([N+](=O)[O-])cc2)c(C)c1.

What is the InChIKey of (1S,2R,3R,4S)-1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxamide?

The InChIKey is AVGYFSCQMANWHE-NFAPWKBDSA-N. The full InChI is InChI=1S/C31H33N3O6/c1-17-6-12-23(19(3)14-17)32-29(36)27-25(35)16-31(5,38)28(26(27)21-8-10-22(11-9-21)34(39)40)30(37)33-24-13-7-18(2)15-20(24)4/h6-15,26-28,38H,16H2,1-5H3,(H,32,36)(H,33,37)/t26-,27+,28-,31-/m0/s1.

What are the key properties of (1S,2R,3R,4S)-1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxamide?

(1S,2R,3R,4S)-1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 543.62 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3R,4S)-1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 100893587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).