(2R)-2-[2-[4-[2-[(2-chloro-4-formyl-5-methoxyphenyl)carbamoyloxy]ethyl-methylamino]cyclohexyl]phenyl]-2-cyclopentyl-2-hydroxyacetic acid

C31H39ClN2O7 — CID 89437193

IUPAC(2R)-2-[2-[4-[2-[(2-chloro-4-formyl-5-methoxyphenyl)carbamoyloxy]ethyl-methylamino]cyclohexyl]phenyl]-2-cyclopentyl-2-hydroxyacetic acid
SMILESCOc1cc(NC(=O)OCCN(C)C2CCC(c3ccccc3[C@@](O)(C(=O)O)C3CCCC3)CC2)c(Cl)cc1C=O
InChIInChI=1S/C31H39ClN2O7/c1-34(15-16-41-30(38)33-27-18-28(40-2)21(19-35)17-26(27)32)23-13-11-20(12-14-23)24-9-5-6-10-25(24)31(39,29(36)37)22-7-3-4-8-22/h5-6,9-10,17-20,22-23,39H,3-4,7-8,11-16H2,1-2H3,(H,33,38)(H,36,37)/t20?,23?,31-/m1/s1
InChIKeyBIXILRGYUYAIBP-JQIQODDMSA-N
MW587.11 g/mol
LogP5.83
Rot. Bonds11

About (2R)-2-[2-[4-[2-[(2-chloro-4-formyl-5-methoxyphenyl)carbamoyloxy]ethyl-methylamino]cyclohexyl]phenyl]-2-cyclopentyl-2-hydroxyacetic acid

(2R)-2-[2-[4-[2-[(2-chloro-4-formyl-5-methoxyphenyl)carbamoyloxy]ethyl-methylamino]cyclohexyl]phenyl]-2-cyclopentyl-2-hydroxyacetic acid (PubChem CID 89437193) has the molecular formula C31H39ClN2O7 and a molecular weight of 587.11 g/mol. Its IUPAC name is (2R)-2-[2-[4-[2-[(2-chloro-4-formyl-5-methoxyphenyl)carbamoyloxy]ethyl-methylamino]cyclohexyl]phenyl]-2-cyclopentyl-2-hydroxyacetic acid.

Molecular Properties

Compound Name(2R)-2-[2-[4-[2-[(2-chloro-4-formyl-5-methoxyphenyl)carbamoyloxy]ethyl-methylamino]cyclohexyl]phenyl]-2-cyclopentyl-2-hydroxyacetic acid
PubChem CID89437193
Molecular FormulaC31H39ClN2O7
Molecular Weight587.11 g/mol
Exact Mass586.24
IUPAC Name(2R)-2-[2-[4-[2-[(2-chloro-4-formyl-5-methoxyphenyl)carbamoyloxy]ethyl-methylamino]cyclohexyl]phenyl]-2-cyclopentyl-2-hydroxyacetic acid
SMILESCOc1cc(NC(=O)OCCN(C)C2CCC(c3ccccc3[C@@](O)(C(=O)O)C3CCCC3)CC2)c(Cl)cc1C=O
InChIInChI=1S/C31H39ClN2O7/c1-34(15-16-41-30(38)33-27-18-28(40-2)21(19-35)17-26(27)32)23-13-11-20(12-14-23)24-9-5-6-10-25(24)31(39,29(36)37)22-7-3-4-8-22/h5-6,9-10,17-20,22-23,39H,3-4,7-8,11-16H2,1-2H3,(H,33,38)(H,36,37)/t20?,23?,31-/m1/s1
InChIKeyBIXILRGYUYAIBP-JQIQODDMSA-N
XLogP5.83
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.11
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-2-[2-[4-[2-[(2-chloro-4-formyl-5-methoxyphenyl)carbamoyloxy]ethyl-methylamino]cyclohexyl]phenyl]-2-cyclopentyl-2-hydroxyacetic 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 (2R)-2-[2-[4-[2-[(2-chloro-4-formyl-5-methoxyphenyl)carbamoyloxy]ethyl-methylamino]cyclohexyl]phenyl]-2-cyclopentyl-2-hydroxyacetic acid?
The IUPAC name of (2R)-2-[2-[4-[2-[(2-chloro-4-formyl-5-methoxyphenyl)carbamoyloxy]ethyl-methylamino]cyclohexyl]phenyl]-2-cyclopentyl-2-hydroxyacetic acid (CID 89437193) is (2R)-2-[2-[4-[2-[(2-chloro-4-formyl-5-methoxyphenyl)carbamoyloxy]ethyl-methylamino]cyclohexyl]phenyl]-2-cyclopentyl-2-hydroxyacetic acid.
What is the SMILES notation for (2R)-2-[2-[4-[2-[(2-chloro-4-formyl-5-methoxyphenyl)carbamoyloxy]ethyl-methylamino]cyclohexyl]phenyl]-2-cyclopentyl-2-hydroxyacetic acid?
The canonical SMILES for (2R)-2-[2-[4-[2-[(2-chloro-4-formyl-5-methoxyphenyl)carbamoyloxy]ethyl-methylamino]cyclohexyl]phenyl]-2-cyclopentyl-2-hydroxyacetic acid is COc1cc(NC(=O)OCCN(C)C2CCC(c3ccccc3[C@@](O)(C(=O)O)C3CCCC3)CC2)c(Cl)cc1C=O.
What is the InChIKey of (2R)-2-[2-[4-[2-[(2-chloro-4-formyl-5-methoxyphenyl)carbamoyloxy]ethyl-methylamino]cyclohexyl]phenyl]-2-cyclopentyl-2-hydroxyacetic acid?
The InChIKey is BIXILRGYUYAIBP-JQIQODDMSA-N. The full InChI is InChI=1S/C31H39ClN2O7/c1-34(15-16-41-30(38)33-27-18-28(40-2)21(19-35)17-26(27)32)23-13-11-20(12-14-23)24-9-5-6-10-25(24)31(39,29(36)37)22-7-3-4-8-22/h5-6,9-10,17-20,22-23,39H,3-4,7-8,11-16H2,1-2H3,(H,33,38)(H,36,37)/t20?,23?,31-/m1/s1.
What are the key properties of (2R)-2-[2-[4-[2-[(2-chloro-4-formyl-5-methoxyphenyl)carbamoyloxy]ethyl-methylamino]cyclohexyl]phenyl]-2-cyclopentyl-2-hydroxyacetic acid?
(2R)-2-[2-[4-[2-[(2-chloro-4-formyl-5-methoxyphenyl)carbamoyloxy]ethyl-methylamino]cyclohexyl]phenyl]-2-cyclopentyl-2-hydroxyacetic acid has a molecular weight of 587.11 g/mol, XLogP of 5.83, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[4-[2-[(2-chloro-4-formyl-5-methoxyphenyl)carbamoyloxy]ethyl-methylamino]cyclohexyl]phenyl]-2-cyclopentyl-2-hydroxyacetic acid is sourced from PubChem (CID 89437193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).