2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(2-fluoro-N-propan-2-ylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid

C31H33Cl2FN2O6S — CID 90347748

IUPAC2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(2-fluoro-N-propan-2-ylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
SMILESCC[C@@H](CN(c1ccccc1F)S(=O)(=O)C(C)C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C31H33Cl2FN2O6S/c1-4-24(18-35(43(40,41)19(2)3)26-11-6-5-10-25(26)34)36-29(20-12-14-22(32)15-13-20)30(21-8-7-9-23(33)16-21)42-27(31(36)39)17-28(37)38/h5-16,19,24,27,29-30H,4,17-18H2,1-3H3,(H,37,38)/t24-,27+,29+,30+/m0/s1
InChIKeyPAIRTUDVJJOKQA-JYLYBSOGSA-N
MW651.58 g/mol
LogP6.64
Rot. Bonds11

About 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(2-fluoro-N-propan-2-ylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid

2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(2-fluoro-N-propan-2-ylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid (PubChem CID 90347748) has the molecular formula C31H33Cl2FN2O6S and a molecular weight of 651.58 g/mol. Its IUPAC name is 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(2-fluoro-N-propan-2-ylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(2-fluoro-N-propan-2-ylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
PubChem CID90347748
Molecular FormulaC31H33Cl2FN2O6S
Molecular Weight651.58 g/mol
Exact Mass650.14
IUPAC Name2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(2-fluoro-N-propan-2-ylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
SMILESCC[C@@H](CN(c1ccccc1F)S(=O)(=O)C(C)C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C31H33Cl2FN2O6S/c1-4-24(18-35(43(40,41)19(2)3)26-11-6-5-10-25(26)34)36-29(20-12-14-22(32)15-13-20)30(21-8-7-9-23(33)16-21)42-27(31(36)39)17-28(37)38/h5-16,19,24,27,29-30H,4,17-18H2,1-3H3,(H,37,38)/t24-,27+,29+,30+/m0/s1
InChIKeyPAIRTUDVJJOKQA-JYLYBSOGSA-N
XLogP6.64
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.58
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(2-fluoro-N-propan-2-ylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic 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 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(2-fluoro-N-propan-2-ylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid?
The IUPAC name of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(2-fluoro-N-propan-2-ylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid (CID 90347748) is 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(2-fluoro-N-propan-2-ylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(2-fluoro-N-propan-2-ylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(2-fluoro-N-propan-2-ylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid is CC[C@@H](CN(c1ccccc1F)S(=O)(=O)C(C)C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(2-fluoro-N-propan-2-ylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid?
The InChIKey is PAIRTUDVJJOKQA-JYLYBSOGSA-N. The full InChI is InChI=1S/C31H33Cl2FN2O6S/c1-4-24(18-35(43(40,41)19(2)3)26-11-6-5-10-25(26)34)36-29(20-12-14-22(32)15-13-20)30(21-8-7-9-23(33)16-21)42-27(31(36)39)17-28(37)38/h5-16,19,24,27,29-30H,4,17-18H2,1-3H3,(H,37,38)/t24-,27+,29+,30+/m0/s1.
What are the key properties of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(2-fluoro-N-propan-2-ylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid?
2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(2-fluoro-N-propan-2-ylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 651.58 g/mol, XLogP of 6.64, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(2-fluoro-N-propan-2-ylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 90347748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).