(1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenyl-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxamide

C30H32N2O4 — CID 124891226

IUPAC(1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenyl-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxamide
SMILESCC(C)c1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@](C)(O)[C@@H]2C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C30H32N2O4/c1-19(2)20-14-16-21(17-15-20)25-26(28(34)31-22-10-6-4-7-11-22)24(33)18-30(3,36)27(25)29(35)32-23-12-8-5-9-13-23/h4-17,19,25-27,36H,18H2,1-3H3,(H,31,34)(H,32,35)/t25-,26-,27+,30+/m1/s1
InChIKeyLYJYZVIBXGVETA-KWWFCQITSA-N
MW484.60 g/mol
LogP5.13
Rot. Bonds6

About (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenyl-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxamide

(1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenyl-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxamide (PubChem CID 124891226) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenyl-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxamide.

Molecular Properties

Compound Name(1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenyl-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxamide
PubChem CID124891226
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Name(1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenyl-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxamide
SMILESCC(C)c1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@](C)(O)[C@@H]2C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C30H32N2O4/c1-19(2)20-14-16-21(17-15-20)25-26(28(34)31-22-10-6-4-7-11-22)24(33)18-30(3,36)27(25)29(35)32-23-12-8-5-9-13-23/h4-17,19,25-27,36H,18H2,1-3H3,(H,31,34)(H,32,35)/t25-,26-,27+,30+/m1/s1
InChIKeyLYJYZVIBXGVETA-KWWFCQITSA-N
XLogP5.13
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3R,4S)-4-hydroxy-4-methyl-6-oxo-1-N,3-N,2-triphenylcyclohexane-1,3-dicarboxamide
CID 124755273
4-hydroxy-4-methyl-2-[4-(3-methylbutoxy)phenyl]-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
CID 19225203
1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxamide
CID 19233396
2-(4-hexoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
CID 19225212
4-hydroxy-2-(2-methoxyphenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
CID 19225163
dimethyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate
CID 99734614
(1S,2S,3S,4S)-2-(3-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
CID 124769199
4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenyl-2-(3-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxamide
CID 19225216
4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
CID 19225234
dibenzyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate
CID 124908226
2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
CID 19225263
(1R,2R,3S,4S)-2-(4-chlorophenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 98077607

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenyl-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxamide?
The IUPAC name of (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenyl-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxamide (CID 124891226) is (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenyl-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxamide.
What is the SMILES notation for (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenyl-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxamide?
The canonical SMILES for (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenyl-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxamide is CC(C)c1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@](C)(O)[C@@H]2C(=O)Nc2ccccc2)cc1.
What is the InChIKey of (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenyl-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxamide?
The InChIKey is LYJYZVIBXGVETA-KWWFCQITSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-19(2)20-14-16-21(17-15-20)25-26(28(34)31-22-10-6-4-7-11-22)24(33)18-30(3,36)27(25)29(35)32-23-12-8-5-9-13-23/h4-17,19,25-27,36H,18H2,1-3H3,(H,31,34)(H,32,35)/t25-,26-,27+,30+/m1/s1.
What are the key properties of (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenyl-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxamide?
(1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenyl-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxamide has a molecular weight of 484.60 g/mol, XLogP of 5.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenyl-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 124891226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).