trans-(1R,2R)-2-[4-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid

C28H28N2O4 — CID 24866193

IUPACtrans-(1R,2R)-2-[4-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
SMILESCc1cccc(C)c1NC(=O)Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1
InChIInChI=1S/C28H28N2O4/c1-17-5-3-6-18(2)25(17)30-28(34)29-22-15-13-20(14-16-22)19-9-11-21(12-10-19)26(31)23-7-4-8-24(23)27(32)33/h3,5-6,9-16,23-24H,4,7-8H2,1-2H3,(H,32,33)(H2,29,30,34)/t23-,24-/m1/s1
InChIKeySAXSRJBIJZBXBZ-DNQXCXABSA-N
MW456.54 g/mol
LogP6.30
Rot. Bonds6

About trans-(1R,2R)-2-[4-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid

trans-(1R,2R)-2-[4-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid (PubChem CID 24866193) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
PubChem CID24866193
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Nametrans-(1R,2R)-2-[4-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
SMILESCc1cccc(C)c1NC(=O)Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1
InChIInChI=1S/C28H28N2O4/c1-17-5-3-6-18(2)25(17)30-28(34)29-22-15-13-20(14-16-22)19-9-11-21(12-10-19)26(31)23-7-4-8-24(23)27(32)33/h3,5-6,9-16,23-24H,4,7-8H2,1-2H3,(H,32,33)(H2,29,30,34)/t23-,24-/m1/s1
InChIKeySAXSRJBIJZBXBZ-DNQXCXABSA-N
XLogP6.30
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze trans-(1R,2R)-2-[4-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid with MolForge

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Related Compounds

trans-(1R,2R)-2-[4-[4-[(2-chlorophenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
CID 24864912
(2R)-2-[4-[4-[(4-methyl-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
CID 88913543
2-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclohexane-1-carboxylic acid
CID 69231992
trans-(1R,2R)-2-[4-[4-[(4-ethoxybenzoyl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
CID 11983467
2-[4-(4-chlorophenyl)benzoyl]cyclopentane-1-carboxylic acid
CID 54395284
2-[4-[4-[(4-ethylphenyl)carbamoylamino]phenyl]benzoyl]cyclopropane-1-carboxylic acid
CID 68967095
2-[5-[4-[(3-chlorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid
CID 69240310
2-[(4-methylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 113360982
methyl 2-[4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclohexane-1-carboxylate
CID 69233714
2-[4-[4-(pyridin-3-ylcarbamoylamino)phenyl]benzoyl]cyclopropane-1-carboxylic acid
CID 68968261
cis-(1S,2R)-2-(2,3-dimethylbenzoyl)cyclopentane-1-carboxylic acid
CID 90476274
1-(4-tert-butylphenyl)-3-(2,6-dimethylphenyl)urea
CID 108884885

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[4-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid (CID 24866193) is trans-(1R,2R)-2-[4-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[4-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[4-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid is Cc1cccc(C)c1NC(=O)Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1.
What is the InChIKey of trans-(1R,2R)-2-[4-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The InChIKey is SAXSRJBIJZBXBZ-DNQXCXABSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-17-5-3-6-18(2)25(17)30-28(34)29-22-15-13-20(14-16-22)19-9-11-21(12-10-19)26(31)23-7-4-8-24(23)27(32)33/h3,5-6,9-16,23-24H,4,7-8H2,1-2H3,(H,32,33)(H2,29,30,34)/t23-,24-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[4-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
trans-(1R,2R)-2-[4-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid has a molecular weight of 456.54 g/mol, XLogP of 6.30, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 24866193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).