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

C27H26N2O4 — CID 124755273

IUPAC(1R,2R,3R,4S)-4-hydroxy-4-methyl-6-oxo-1-N,3-N,2-triphenylcyclohexane-1,3-dicarboxamide
SMILESC[C@]1(O)CC(=O)[C@H](C(=O)Nc2ccccc2)[C@H](c2ccccc2)[C@H]1C(=O)Nc1ccccc1
InChIInChI=1S/C27H26N2O4/c1-27(33)17-21(30)23(25(31)28-19-13-7-3-8-14-19)22(18-11-5-2-6-12-18)24(27)26(32)29-20-15-9-4-10-16-20/h2-16,22-24,33H,17H2,1H3,(H,28,31)(H,29,32)/t22-,23-,24-,27-/m0/s1
InChIKeyQANDUNOCNUVCBG-TTZMFTMZSA-N
MW442.52 g/mol
LogP4.00
Rot. Bonds5

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

(1R,2R,3R,4S)-4-hydroxy-4-methyl-6-oxo-1-N,3-N,2-triphenylcyclohexane-1,3-dicarboxamide (PubChem CID 124755273) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is (1R,2R,3R,4S)-4-hydroxy-4-methyl-6-oxo-1-N,3-N,2-triphenylcyclohexane-1,3-dicarboxamide.

Molecular Properties

Compound Name(1R,2R,3R,4S)-4-hydroxy-4-methyl-6-oxo-1-N,3-N,2-triphenylcyclohexane-1,3-dicarboxamide
PubChem CID124755273
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name(1R,2R,3R,4S)-4-hydroxy-4-methyl-6-oxo-1-N,3-N,2-triphenylcyclohexane-1,3-dicarboxamide
SMILESC[C@]1(O)CC(=O)[C@H](C(=O)Nc2ccccc2)[C@H](c2ccccc2)[C@H]1C(=O)Nc1ccccc1
InChIInChI=1S/C27H26N2O4/c1-27(33)17-21(30)23(25(31)28-19-13-7-3-8-14-19)22(18-11-5-2-6-12-18)24(27)26(32)29-20-15-9-4-10-16-20/h2-16,22-24,33H,17H2,1H3,(H,28,31)(H,29,32)/t22-,23-,24-,27-/m0/s1
InChIKeyQANDUNOCNUVCBG-TTZMFTMZSA-N
XLogP4.00
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.00
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

(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
(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-2-(2-methoxyphenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
CID 19225163
4-hydroxy-4-methyl-2-[4-(3-methylbutoxy)phenyl]-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
CID 19225203
4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenyl-2-(3-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxamide
CID 19225216
2-(4-hexoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
CID 19225212
(1S,2S,3R,4S)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxamide
CID 26412554
4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
CID 19225234
4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylic acid
CID 23344570
(1S,2S,3R,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide
CID 28925198
dimethyl (1R,2R,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 11877832
2-(4-tert-butylphenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide
CID 19225064

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-4-hydroxy-4-methyl-6-oxo-1-N,3-N,2-triphenylcyclohexane-1,3-dicarboxamide?
The IUPAC name of (1R,2R,3R,4S)-4-hydroxy-4-methyl-6-oxo-1-N,3-N,2-triphenylcyclohexane-1,3-dicarboxamide (CID 124755273) is (1R,2R,3R,4S)-4-hydroxy-4-methyl-6-oxo-1-N,3-N,2-triphenylcyclohexane-1,3-dicarboxamide.
What is the SMILES notation for (1R,2R,3R,4S)-4-hydroxy-4-methyl-6-oxo-1-N,3-N,2-triphenylcyclohexane-1,3-dicarboxamide?
The canonical SMILES for (1R,2R,3R,4S)-4-hydroxy-4-methyl-6-oxo-1-N,3-N,2-triphenylcyclohexane-1,3-dicarboxamide is C[C@]1(O)CC(=O)[C@H](C(=O)Nc2ccccc2)[C@H](c2ccccc2)[C@H]1C(=O)Nc1ccccc1.
What is the InChIKey of (1R,2R,3R,4S)-4-hydroxy-4-methyl-6-oxo-1-N,3-N,2-triphenylcyclohexane-1,3-dicarboxamide?
The InChIKey is QANDUNOCNUVCBG-TTZMFTMZSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-27(33)17-21(30)23(25(31)28-19-13-7-3-8-14-19)22(18-11-5-2-6-12-18)24(27)26(32)29-20-15-9-4-10-16-20/h2-16,22-24,33H,17H2,1H3,(H,28,31)(H,29,32)/t22-,23-,24-,27-/m0/s1.
What are the key properties of (1R,2R,3R,4S)-4-hydroxy-4-methyl-6-oxo-1-N,3-N,2-triphenylcyclohexane-1,3-dicarboxamide?
(1R,2R,3R,4S)-4-hydroxy-4-methyl-6-oxo-1-N,3-N,2-triphenylcyclohexane-1,3-dicarboxamide has a molecular weight of 442.52 g/mol, XLogP of 4.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-4-hydroxy-4-methyl-6-oxo-1-N,3-N,2-triphenylcyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 124755273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).