(1S,2S,3R,4S)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxamide

C29H30N2O6 — CID 26412554

About (1S,2S,3R,4S)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxamide

(1S,2S,3R,4S)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxamide (PubChem CID 26412554) has the molecular formula C29H30N2O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is (1S,2S,3R,4S)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2S,3R,4S)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxamide
• PubChem CID: 26412554
• Molecular Formula: C29H30N2O6
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.21
• IUPAC Name: (1S,2S,3R,4S)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxamide
• SMILES: COc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)Nc2ccccc2OC)[C@@H]1c1ccccc1
• InChI: InChI=1S/C29H30N2O6/c1-29(35)17-21(32)25(27(33)30-19-13-7-9-15-22(19)36-2)24(18-11-5-4-6-12-18)26(29)28(34)31-20-14-8-10-16-23(20)37-3/h4-16,24-26,35H,17H2,1-3H3,(H,30,33)(H,31,34)/t24-,25-,26+,29+/m1/s1
• InChIKey: XXEKHPPXNABTKU-JMDODURXSA-N
• XLogP: 4.02
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxamide?

The IUPAC name of (1S,2S,3R,4S)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxamide (CID 26412554) is (1S,2S,3R,4S)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxamide.

What is the SMILES notation for (1S,2S,3R,4S)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxamide?

The canonical SMILES for (1S,2S,3R,4S)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxamide is COc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)Nc2ccccc2OC)[C@@H]1c1ccccc1.

What is the InChIKey of (1S,2S,3R,4S)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxamide?

The InChIKey is XXEKHPPXNABTKU-JMDODURXSA-N. The full InChI is InChI=1S/C29H30N2O6/c1-29(35)17-21(32)25(27(33)30-19-13-7-9-15-22(19)36-2)24(18-11-5-4-6-12-18)26(29)28(34)31-20-14-8-10-16-23(20)37-3/h4-16,24-26,35H,17H2,1-3H3,(H,30,33)(H,31,34)/t24-,25-,26+,29+/m1/s1.

What are the key properties of (1S,2S,3R,4S)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxamide?

(1S,2S,3R,4S)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxamide has a molecular weight of 502.57 g/mol, XLogP of 4.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,4S)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 26412554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).