2-[(2R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonylanilino)-3-methylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid

C32H34Cl2N2O6S — CID 90347755

About 2-[(2R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonylanilino)-3-methylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid

2-[(2R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonylanilino)-3-methylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid (PubChem CID 90347755) has the molecular formula C32H34Cl2N2O6S and a molecular weight of 645.61 g/mol. Its IUPAC name is 2-[(2R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonylanilino)-3-methylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonylanilino)-3-methylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid
• PubChem CID: 90347755
• Molecular Formula: C32H34Cl2N2O6S
• Molecular Weight: 645.61 g/mol
• Exact Mass: 644.15
• IUPAC Name: 2-[(2R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonylanilino)-3-methylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid
• SMILES: CC(C)[C@H](CN(c1ccccc1)S(=O)(=O)C1CC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C32H34Cl2N2O6S/c1-20(2)27(19-35(25-9-4-3-5-10-25)43(40,41)26-15-16-26)36-30(21-11-13-23(33)14-12-21)31(22-7-6-8-24(34)17-22)42-28(32(36)39)18-29(37)38/h3-14,17,20,26-28,30-31H,15-16,18-19H2,1-2H3,(H,37,38)/t27-,28+,30?,31+/m0/s1
• InChIKey: UDPIWNMGCJIRNX-IQLMRGGCSA-N
• XLogP: 6.50
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.61
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonylanilino)-3-methylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid?

The IUPAC name of 2-[(2R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonylanilino)-3-methylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid (CID 90347755) is 2-[(2R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonylanilino)-3-methylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid.

What is the SMILES notation for 2-[(2R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonylanilino)-3-methylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid?

The canonical SMILES for 2-[(2R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonylanilino)-3-methylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid is CC(C)[C@H](CN(c1ccccc1)S(=O)(=O)C1CC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)C1c1ccc(Cl)cc1.

What is the InChIKey of 2-[(2R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonylanilino)-3-methylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid?

The InChIKey is UDPIWNMGCJIRNX-IQLMRGGCSA-N. The full InChI is InChI=1S/C32H34Cl2N2O6S/c1-20(2)27(19-35(25-9-4-3-5-10-25)43(40,41)26-15-16-26)36-30(21-11-13-23(33)14-12-21)31(22-7-6-8-24(34)17-22)42-28(32(36)39)18-29(37)38/h3-14,17,20,26-28,30-31H,15-16,18-19H2,1-2H3,(H,37,38)/t27-,28+,30?,31+/m0/s1.

What are the key properties of 2-[(2R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonylanilino)-3-methylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid?

2-[(2R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonylanilino)-3-methylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 645.61 g/mol, XLogP of 6.50, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonylanilino)-3-methylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 90347755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).