1-[(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylic acid

C32H31Cl2FN2O5 — CID 86281911

IUPAC1-[(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylic acid
SMILESCCC[C@H](C(=O)N1CC(C(=O)O)C1)N1C(=O)[C@H](Cc2ccc(F)cc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C32H31Cl2FN2O5/c1-2-3-26(30(38)36-17-22(18-36)32(40)41)37-28(20-6-10-23(33)11-7-20)29(21-8-12-24(34)13-9-21)42-27(31(37)39)16-19-4-14-25(35)15-5-19/h4-15,22,26-29H,2-3,16-18H2,1H3,(H,40,41)/t26-,27+,28-,29+/m1/s1
InChIKeyCAAWFBFPQTYVGS-AIQXTLEGSA-N
MW613.51 g/mol
LogP6.10
Rot. Bonds9

About 1-[(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylic acid

1-[(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylic acid (PubChem CID 86281911) has the molecular formula C32H31Cl2FN2O5 and a molecular weight of 613.51 g/mol. Its IUPAC name is 1-[(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylic acid
PubChem CID86281911
Molecular FormulaC32H31Cl2FN2O5
Molecular Weight613.51 g/mol
Exact Mass612.16
IUPAC Name1-[(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylic acid
SMILESCCC[C@H](C(=O)N1CC(C(=O)O)C1)N1C(=O)[C@H](Cc2ccc(F)cc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C32H31Cl2FN2O5/c1-2-3-26(30(38)36-17-22(18-36)32(40)41)37-28(20-6-10-23(33)11-7-20)29(21-8-12-24(34)13-9-21)42-27(31(37)39)16-19-4-14-25(35)15-5-19/h4-15,22,26-29H,2-3,16-18H2,1H3,(H,40,41)/t26-,27+,28-,29+/m1/s1
InChIKeyCAAWFBFPQTYVGS-AIQXTLEGSA-N
XLogP6.10
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.51
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-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

Related Compounds

(R)-2-((2S,5R,6S)-2-(4-Fluorobenzyl)-5,6-bis(4-chlorophenyl)-3-oxomorpholino)pentanoic acid
CID 71305072
(2s,5r,6s)-2-Benzyl-5,6-Bis(4-Chlorophenyl)-4-Methylmorpholin-3-One
CID 71305071
US11407721, Example 27
CID 86281780
US11407721, Example 29
CID 86282047
US11407721, Example 30
CID 86282051
US11407721, Example 48
CID 86282600
US11407721, Example 47
CID 86282601
US11407721, Example 45
CID 86282603
US11407721, Example 31
CID 145748351
US11407721, Example 32
CID 77108131
US11407721, Example 57
CID 86280699
US11407721, Example 49
CID 86282599

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylic acid (CID 86281911) is 1-[(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylic acid is CCC[C@H](C(=O)N1CC(C(=O)O)C1)N1C(=O)[C@H](Cc2ccc(F)cc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 1-[(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylic acid?
The InChIKey is CAAWFBFPQTYVGS-AIQXTLEGSA-N. The full InChI is InChI=1S/C32H31Cl2FN2O5/c1-2-3-26(30(38)36-17-22(18-36)32(40)41)37-28(20-6-10-23(33)11-7-20)29(21-8-12-24(34)13-9-21)42-27(31(37)39)16-19-4-14-25(35)15-5-19/h4-15,22,26-29H,2-3,16-18H2,1H3,(H,40,41)/t26-,27+,28-,29+/m1/s1.
What are the key properties of 1-[(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylic acid?
1-[(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylic acid has a molecular weight of 613.51 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 86281911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).