2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetic acid

C29H24Cl2N2O4 — CID 118622900

IUPAC2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetic acid
SMILESN#Cc1ccc(C[C@H]2O[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N(C(C(=O)O)C3CC3)C2=O)cc1
InChIInChI=1S/C29H24Cl2N2O4/c30-22-11-7-19(8-12-22)25-27(21-9-13-23(31)14-10-21)37-24(15-17-1-3-18(16-32)4-2-17)28(34)33(25)26(29(35)36)20-5-6-20/h1-4,7-14,20,24-27H,5-6,15H2,(H,35,36)/t24-,25+,26?,27-/m1/s1
InChIKeyMURGPOPKNPYXAX-RIFKGGETSA-N
MW535.43 g/mol
LogP5.98
Rot. Bonds7

About 2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetic acid

2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetic acid (PubChem CID 118622900) has the molecular formula C29H24Cl2N2O4 and a molecular weight of 535.43 g/mol. Its IUPAC name is 2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetic acid.

Molecular Properties

Compound Name2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetic acid
PubChem CID118622900
Molecular FormulaC29H24Cl2N2O4
Molecular Weight535.43 g/mol
Exact Mass534.11
IUPAC Name2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetic acid
SMILESN#Cc1ccc(C[C@H]2O[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N(C(C(=O)O)C3CC3)C2=O)cc1
InChIInChI=1S/C29H24Cl2N2O4/c30-22-11-7-19(8-12-22)25-27(21-9-13-23(31)14-10-21)37-24(15-17-1-3-18(16-32)4-2-17)28(34)33(25)26(29(35)36)20-5-6-20/h1-4,7-14,20,24-27H,5-6,15H2,(H,35,36)/t24-,25+,26?,27-/m1/s1
InChIKeyMURGPOPKNPYXAX-RIFKGGETSA-N
XLogP5.98
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.43
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetic 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

ethyl (2R)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetate
CID 118633811
ethyl 2-[2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetate
CID 123425120
(2S)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid;(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid
CID 162217890
(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid
CID 90358104
(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]-2-(4-chlorophenyl)acetamide
CID 90357801
(2S)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid;(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid
CID 158321679
4-[[(2R,5S,6R)-5,6-bis(4-chlorophenyl)-4-methyl-3-oxomorpholin-2-yl]methyl]benzamide
CID 90357357
[3-[[(2S,5R,6S)-4-[(1R)-1-carboxybutyl]-5,6-bis(4-chlorophenyl)-3-oxomorpholin-2-yl]methyl]phenyl]methanesulfinate
CID 137355606
(2R,5S,6R)-5,6-bis(4-chlorophenyl)-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-methylmorpholin-3-one
CID 90357790
(2S)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]-N-cyclopropylsulfonylpentanamide
CID 90357117
methyl 4-[[(2S,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-3-oxomorpholin-2-yl]methyl]benzoate
CID 90357542
ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate
CID 118632013

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetic acid?
The IUPAC name of 2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetic acid (CID 118622900) is 2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetic acid.
What is the SMILES notation for 2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetic acid?
The canonical SMILES for 2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetic acid is N#Cc1ccc(C[C@H]2O[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N(C(C(=O)O)C3CC3)C2=O)cc1.
What is the InChIKey of 2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetic acid?
The InChIKey is MURGPOPKNPYXAX-RIFKGGETSA-N. The full InChI is InChI=1S/C29H24Cl2N2O4/c30-22-11-7-19(8-12-22)25-27(21-9-13-23(31)14-10-21)37-24(15-17-1-3-18(16-32)4-2-17)28(34)33(25)26(29(35)36)20-5-6-20/h1-4,7-14,20,24-27H,5-6,15H2,(H,35,36)/t24-,25+,26?,27-/m1/s1.
What are the key properties of 2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetic acid?
2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetic acid has a molecular weight of 535.43 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetic acid is sourced from PubChem (CID 118622900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).