(3S)-3-[[5-(3-carboxypropyl)-2-[(2,6-dichlorophenyl)methoxy]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

C27H31Cl2NO6 — CID 91197056

IUPAC(3S)-3-[[5-(3-carboxypropyl)-2-[(2,6-dichlorophenyl)methoxy]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CC[C@H](C(=O)Nc2cc(CCCC(=O)O)ccc2OCc2c(Cl)cccc2Cl)C1(C)C
InChIInChI=1S/C27H31Cl2NO6/c1-26(2)18(12-13-27(26,3)25(34)35)24(33)30-21-14-16(6-4-9-23(31)32)10-11-22(21)36-15-17-19(28)7-5-8-20(17)29/h5,7-8,10-11,14,18H,4,6,9,12-13,15H2,1-3H3,(H,30,33)(H,31,32)(H,34,35)/t18-,27?/m1/s1
InChIKeyCUBCLSXWJWYQMI-XZATXCMXSA-N
MW536.45 g/mol
LogP6.45
Rot. Bonds10

About (3S)-3-[[5-(3-carboxypropyl)-2-[(2,6-dichlorophenyl)methoxy]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

(3S)-3-[[5-(3-carboxypropyl)-2-[(2,6-dichlorophenyl)methoxy]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (PubChem CID 91197056) has the molecular formula C27H31Cl2NO6 and a molecular weight of 536.45 g/mol. Its IUPAC name is (3S)-3-[[5-(3-carboxypropyl)-2-[(2,6-dichlorophenyl)methoxy]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[5-(3-carboxypropyl)-2-[(2,6-dichlorophenyl)methoxy]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
PubChem CID91197056
Molecular FormulaC27H31Cl2NO6
Molecular Weight536.45 g/mol
Exact Mass535.15
IUPAC Name(3S)-3-[[5-(3-carboxypropyl)-2-[(2,6-dichlorophenyl)methoxy]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CC[C@H](C(=O)Nc2cc(CCCC(=O)O)ccc2OCc2c(Cl)cccc2Cl)C1(C)C
InChIInChI=1S/C27H31Cl2NO6/c1-26(2)18(12-13-27(26,3)25(34)35)24(33)30-21-14-16(6-4-9-23(31)32)10-11-22(21)36-15-17-19(28)7-5-8-20(17)29/h5,7-8,10-11,14,18H,4,6,9,12-13,15H2,1-3H3,(H,30,33)(H,31,32)(H,34,35)/t18-,27?/m1/s1
InChIKeyCUBCLSXWJWYQMI-XZATXCMXSA-N
XLogP6.45
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.45
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[[5-(3-carboxypropyl)-2-[(2,6-dichlorophenyl)methoxy]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(3-carboxypropyl)-2-[(2,6-dichlorophenyl)methoxy]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of (3S)-3-[[5-(3-carboxypropyl)-2-[(2,6-dichlorophenyl)methoxy]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (CID 91197056) is (3S)-3-[[5-(3-carboxypropyl)-2-[(2,6-dichlorophenyl)methoxy]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[5-(3-carboxypropyl)-2-[(2,6-dichlorophenyl)methoxy]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[5-(3-carboxypropyl)-2-[(2,6-dichlorophenyl)methoxy]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is CC1(C(=O)O)CC[C@H](C(=O)Nc2cc(CCCC(=O)O)ccc2OCc2c(Cl)cccc2Cl)C1(C)C.
What is the InChIKey of (3S)-3-[[5-(3-carboxypropyl)-2-[(2,6-dichlorophenyl)methoxy]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is CUBCLSXWJWYQMI-XZATXCMXSA-N. The full InChI is InChI=1S/C27H31Cl2NO6/c1-26(2)18(12-13-27(26,3)25(34)35)24(33)30-21-14-16(6-4-9-23(31)32)10-11-22(21)36-15-17-19(28)7-5-8-20(17)29/h5,7-8,10-11,14,18H,4,6,9,12-13,15H2,1-3H3,(H,30,33)(H,31,32)(H,34,35)/t18-,27?/m1/s1.
What are the key properties of (3S)-3-[[5-(3-carboxypropyl)-2-[(2,6-dichlorophenyl)methoxy]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
(3S)-3-[[5-(3-carboxypropyl)-2-[(2,6-dichlorophenyl)methoxy]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 536.45 g/mol, XLogP of 6.45, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-(3-carboxypropyl)-2-[(2,6-dichlorophenyl)methoxy]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 91197056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).