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

C29H30N2O7 — CID 100802776

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

(1R,2S,3S,4S)-4-hydroxy-2-(4-hydroxyphenyl)-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 100802776) has the molecular formula C29H30N2O7 and a molecular weight of 518.57 g/mol. Its IUPAC name is (1R,2S,3S,4S)-4-hydroxy-2-(4-hydroxyphenyl)-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

• Compound Name: (1R,2S,3S,4S)-4-hydroxy-2-(4-hydroxyphenyl)-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• PubChem CID: 100802776
• Molecular Formula: C29H30N2O7
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.21
• IUPAC Name: (1R,2S,3S,4S)-4-hydroxy-2-(4-hydroxyphenyl)-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• SMILES: COc1ccccc1NC(=O)[C@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)Nc2ccccc2OC)[C@@H]1c1ccc(O)cc1
• InChI: InChI=1S/C29H30N2O7/c1-29(36)16-21(33)25(27(34)30-19-8-4-6-10-22(19)37-2)24(17-12-14-18(32)15-13-17)26(29)28(35)31-20-9-5-7-11-23(20)38-3/h4-15,24-26,32,36H,16H2,1-3H3,(H,30,34)(H,31,35)/t24-,25+,26-,29+/m1/s1
• InChIKey: HRSWADFWTNGBOC-KGWIZABPSA-N
• XLogP: 3.73
• TPSA: 134.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1R,2S,3S,4S)-4-hydroxy-2-(4-hydroxyphenyl)-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (CID 100802776) is (1R,2S,3S,4S)-4-hydroxy-2-(4-hydroxyphenyl)-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

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

The canonical SMILES for (1R,2S,3S,4S)-4-hydroxy-2-(4-hydroxyphenyl)-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is COc1ccccc1NC(=O)[C@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)Nc2ccccc2OC)[C@@H]1c1ccc(O)cc1.

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

The InChIKey is HRSWADFWTNGBOC-KGWIZABPSA-N. The full InChI is InChI=1S/C29H30N2O7/c1-29(36)16-21(33)25(27(34)30-19-8-4-6-10-22(19)37-2)24(17-12-14-18(32)15-13-17)26(29)28(35)31-20-9-5-7-11-23(20)38-3/h4-15,24-26,32,36H,16H2,1-3H3,(H,30,34)(H,31,35)/t24-,25+,26-,29+/m1/s1.

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

(1R,2S,3S,4S)-4-hydroxy-2-(4-hydroxyphenyl)-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 518.57 g/mol, XLogP of 3.73, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3S,4S)-4-hydroxy-2-(4-hydroxyphenyl)-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 100802776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).