2-[(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(S)-cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxomorpholin-2-yl]acetic acid

C25H23Cl2N3O5 — CID 90371706

About 2-[(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(S)-cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxomorpholin-2-yl]acetic acid

2-[(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(S)-cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxomorpholin-2-yl]acetic acid (PubChem CID 90371706) has the molecular formula C25H23Cl2N3O5 and a molecular weight of 516.38 g/mol. Its IUPAC name is 2-[(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(S)-cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(S)-cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxomorpholin-2-yl]acetic acid
• PubChem CID: 90371706
• Molecular Formula: C25H23Cl2N3O5
• Molecular Weight: 516.38 g/mol
• Exact Mass: 515.10
• IUPAC Name: 2-[(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(S)-cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxomorpholin-2-yl]acetic acid
• SMILES: Cc1nnc([C@H](C2CC2)N2C(=O)[C@@H](CC(=O)O)O[C@H](c3cccc(Cl)c3)[C@@H]2c2ccc(Cl)cc2)o1
• InChI: InChI=1S/C25H23Cl2N3O5/c1-13-28-29-24(34-13)22(15-5-6-15)30-21(14-7-9-17(26)10-8-14)23(16-3-2-4-18(27)11-16)35-19(25(30)33)12-20(31)32/h2-4,7-11,15,19,21-23H,5-6,12H2,1H3,(H,31,32)/t19-,21+,22+,23-/m1/s1
• InChIKey: GWQMSXSOODJZMZ-YPIGPJMWSA-N
• XLogP: 5.32
• TPSA: 105.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.38
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(S)-cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxomorpholin-2-yl]acetic acid?

The IUPAC name of 2-[(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(S)-cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxomorpholin-2-yl]acetic acid (CID 90371706) is 2-[(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(S)-cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxomorpholin-2-yl]acetic acid.

What is the SMILES notation for 2-[(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(S)-cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxomorpholin-2-yl]acetic acid?

The canonical SMILES for 2-[(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(S)-cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxomorpholin-2-yl]acetic acid is Cc1nnc([C@H](C2CC2)N2C(=O)[C@@H](CC(=O)O)O[C@H](c3cccc(Cl)c3)[C@@H]2c2ccc(Cl)cc2)o1.

What is the InChIKey of 2-[(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(S)-cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxomorpholin-2-yl]acetic acid?

The InChIKey is GWQMSXSOODJZMZ-YPIGPJMWSA-N. The full InChI is InChI=1S/C25H23Cl2N3O5/c1-13-28-29-24(34-13)22(15-5-6-15)30-21(14-7-9-17(26)10-8-14)23(16-3-2-4-18(27)11-16)35-19(25(30)33)12-20(31)32/h2-4,7-11,15,19,21-23H,5-6,12H2,1H3,(H,31,32)/t19-,21+,22+,23-/m1/s1.

What are the key properties of 2-[(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(S)-cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxomorpholin-2-yl]acetic acid?

2-[(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(S)-cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 516.38 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(S)-cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 90371706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).