2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid;2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid

C54H64Cl4N4O12S2 — CID 159720386

About 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid;2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid

2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid;2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid (PubChem CID 159720386) has the molecular formula C54H64Cl4N4O12S2 and a molecular weight of 1167.07 g/mol. Its IUPAC name is 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid;2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid;2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid
• PubChem CID: 159720386
• Molecular Formula: C54H64Cl4N4O12S2
• Molecular Weight: 1167.07 g/mol
• Exact Mass: 1164.27
• IUPAC Name: 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid;2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid
• SMILES: CCC(CS(=O)(=O)N1CCC[C@@H]1C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.CCC(CS(=O)(=O)N1CCC[C@@H]1C)N1C(=O)[C@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/2C27H32Cl2N2O6S/c2*1-3-22(16-38(35,36)30-13-5-6-17(30)2)31-25(18-9-11-20(28)12-10-18)26(19-7-4-8-21(29)14-19)37-23(27(31)34)15-24(32)33/h2*4,7-12,14,17,22-23,25-26H,3,5-6,13,15-16H2,1-2H3,(H,32,33)/t17-,22?,23+,25+,26+;17-,22?,23-,25+,26+/m00/s1
• InChIKey: MZYNZILGYAOSAQ-XQLHEUBLSA-N
• XLogP: 10.14
• TPSA: 208.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1167.07
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid;2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid (CID 159720386) is 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid;2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid.

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

The canonical SMILES for 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid;2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid is CCC(CS(=O)(=O)N1CCC[C@@H]1C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.CCC(CS(=O)(=O)N1CCC[C@@H]1C)N1C(=O)[C@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is MZYNZILGYAOSAQ-XQLHEUBLSA-N. The full InChI is InChI=1S/2C27H32Cl2N2O6S/c2*1-3-22(16-38(35,36)30-13-5-6-17(30)2)31-25(18-9-11-20(28)12-10-18)26(19-7-4-8-21(29)14-19)37-23(27(31)34)15-24(32)33/h2*4,7-12,14,17,22-23,25-26H,3,5-6,13,15-16H2,1-2H3,(H,32,33)/t17-,22?,23+,25+,26+;17-,22?,23-,25+,26+/m00/s1.

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

2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid;2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 1167.07 g/mol, XLogP of 10.14, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid;2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 159720386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).