3-(carboxymethyl)-2-(methylcarbamoyl)-4-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid

C25H28N2O6 — CID 140957886

IUPAC3-(carboxymethyl)-2-(methylcarbamoyl)-4-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid
SMILESCNC(=O)C1C(C(=O)O)CC(C(=O)Nc2ccc(Cc3ccc(C)cc3)cc2)C1CC(=O)O
InChIInChI=1S/C25H28N2O6/c1-14-3-5-15(6-4-14)11-16-7-9-17(10-8-16)27-23(30)19-12-20(25(32)33)22(24(31)26-2)18(19)13-21(28)29/h3-10,18-20,22H,11-13H2,1-2H3,(H,26,31)(H,27,30)(H,28,29)(H,32,33)
InChIKeyOXDPMHINRRYRFS-UHFFFAOYSA-N
MW452.51 g/mol
LogP2.70
Rot. Bonds8

About 3-(carboxymethyl)-2-(methylcarbamoyl)-4-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid

3-(carboxymethyl)-2-(methylcarbamoyl)-4-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 140957886) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is 3-(carboxymethyl)-2-(methylcarbamoyl)-4-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethyl)-2-(methylcarbamoyl)-4-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid
PubChem CID140957886
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name3-(carboxymethyl)-2-(methylcarbamoyl)-4-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid
SMILESCNC(=O)C1C(C(=O)O)CC(C(=O)Nc2ccc(Cc3ccc(C)cc3)cc2)C1CC(=O)O
InChIInChI=1S/C25H28N2O6/c1-14-3-5-15(6-4-14)11-16-7-9-17(10-8-16)27-23(30)19-12-20(25(32)33)22(24(31)26-2)18(19)13-21(28)29/h3-10,18-20,22H,11-13H2,1-2H3,(H,26,31)(H,27,30)(H,28,29)(H,32,33)
InChIKeyOXDPMHINRRYRFS-UHFFFAOYSA-N
XLogP2.70
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethyl)-2-(methylcarbamoyl)-4-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 3-(carboxymethyl)-2-(methylcarbamoyl)-4-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid (CID 140957886) is 3-(carboxymethyl)-2-(methylcarbamoyl)-4-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-(carboxymethyl)-2-(methylcarbamoyl)-4-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-(carboxymethyl)-2-(methylcarbamoyl)-4-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid is CNC(=O)C1C(C(=O)O)CC(C(=O)Nc2ccc(Cc3ccc(C)cc3)cc2)C1CC(=O)O.
What is the InChIKey of 3-(carboxymethyl)-2-(methylcarbamoyl)-4-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is OXDPMHINRRYRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-14-3-5-15(6-4-14)11-16-7-9-17(10-8-16)27-23(30)19-12-20(25(32)33)22(24(31)26-2)18(19)13-21(28)29/h3-10,18-20,22H,11-13H2,1-2H3,(H,26,31)(H,27,30)(H,28,29)(H,32,33).
What are the key properties of 3-(carboxymethyl)-2-(methylcarbamoyl)-4-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid?
3-(carboxymethyl)-2-(methylcarbamoyl)-4-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 452.51 g/mol, XLogP of 2.70, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethyl)-2-(methylcarbamoyl)-4-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 140957886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).