(1S,2R,5S,6S)-6-[(2,3-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid

C28H27NO3 — CID 26802422

IUPAC(1S,2R,5S,6S)-6-[(2,3-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
SMILESCc1cccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H](c3ccccc3)C=C[C@@H]2c2ccccc2)c1C
InChIInChI=1S/C28H27NO3/c1-18-10-9-15-24(19(18)2)29-27(30)25-22(20-11-5-3-6-12-20)16-17-23(26(25)28(31)32)21-13-7-4-8-14-21/h3-17,22-23,25-26H,1-2H3,(H,29,30)(H,31,32)/t22-,23+,25+,26+/m1/s1
InChIKeyNPWMPGMYSMFHAR-IWOFBJJHSA-N
MW425.53 g/mol
LogP5.70
Rot. Bonds5

About (1S,2R,5S,6S)-6-[(2,3-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid

(1S,2R,5S,6S)-6-[(2,3-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid (PubChem CID 26802422) has the molecular formula C28H27NO3 and a molecular weight of 425.53 g/mol. Its IUPAC name is (1S,2R,5S,6S)-6-[(2,3-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,5S,6S)-6-[(2,3-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
PubChem CID26802422
Molecular FormulaC28H27NO3
Molecular Weight425.53 g/mol
Exact Mass425.20
IUPAC Name(1S,2R,5S,6S)-6-[(2,3-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
SMILESCc1cccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H](c3ccccc3)C=C[C@@H]2c2ccccc2)c1C
InChIInChI=1S/C28H27NO3/c1-18-10-9-15-24(19(18)2)29-27(30)25-22(20-11-5-3-6-12-20)16-17-23(26(25)28(31)32)21-13-7-4-8-14-21/h3-17,22-23,25-26H,1-2H3,(H,29,30)(H,31,32)/t22-,23+,25+,26+/m1/s1
InChIKeyNPWMPGMYSMFHAR-IWOFBJJHSA-N
XLogP5.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,5S,6S)-6-[(2,3-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-diphenyl-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 5053577
(1R,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124714769
3-[(2,3-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64836697
6-[(3-methoxyphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
CID 3104487
1-N-(2,3-dimethylphenyl)-2-N-phenylcyclopropane-1,2-dicarboxamide
CID 109140804
(1R,2R,3S,4R)-3-[[3-(butanoylamino)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124805809
(1S,2R,3R,4S)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124581479
(1R,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 124776046
(1S,2R,3R,4R)-3-[(2-hydroxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6542598
(1R,2S,3R,4S)-3-[(2-hydroxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11863612
(1R,2R,3R,4R)-3-[(3-chloro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100694137
1-N-(2,3-dimethylphenyl)-2-N-[2-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxamide
CID 109141940

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6S)-6-[(2,3-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,2R,5S,6S)-6-[(2,3-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid (CID 26802422) is (1S,2R,5S,6S)-6-[(2,3-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,2R,5S,6S)-6-[(2,3-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,2R,5S,6S)-6-[(2,3-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid is Cc1cccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H](c3ccccc3)C=C[C@@H]2c2ccccc2)c1C.
What is the InChIKey of (1S,2R,5S,6S)-6-[(2,3-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is NPWMPGMYSMFHAR-IWOFBJJHSA-N. The full InChI is InChI=1S/C28H27NO3/c1-18-10-9-15-24(19(18)2)29-27(30)25-22(20-11-5-3-6-12-20)16-17-23(26(25)28(31)32)21-13-7-4-8-14-21/h3-17,22-23,25-26H,1-2H3,(H,29,30)(H,31,32)/t22-,23+,25+,26+/m1/s1.
What are the key properties of (1S,2R,5S,6S)-6-[(2,3-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid?
(1S,2R,5S,6S)-6-[(2,3-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 425.53 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6S)-6-[(2,3-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 26802422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).