methyl 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetate

C28H34Cl2N2O6S — CID 90347773

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

methyl 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetate (PubChem CID 90347773) has the molecular formula C28H34Cl2N2O6S and a molecular weight of 597.56 g/mol. Its IUPAC name is methyl 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetate
• PubChem CID: 90347773
• Molecular Formula: C28H34Cl2N2O6S
• Molecular Weight: 597.56 g/mol
• Exact Mass: 596.15
• IUPAC Name: methyl 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetate
• SMILES: CCC(CS(=O)(=O)N1CCC[C@@H]1C)N1C(=O)[C@H](CC(=O)OC)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C28H34Cl2N2O6S/c1-4-23(17-39(35,36)31-14-6-7-18(31)2)32-26(19-10-12-21(29)13-11-19)27(20-8-5-9-22(30)15-20)38-24(28(32)34)16-25(33)37-3/h5,8-13,15,18,23-24,26-27H,4,6-7,14,16-17H2,1-3H3/t18-,23?,24-,26+,27+/m0/s1
• InChIKey: IEFZFNPIAKYBRM-QYNLGOAESA-N
• XLogP: 5.16
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.56
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetate (CID 90347773) is methyl 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetate.

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

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

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

The InChIKey is IEFZFNPIAKYBRM-QYNLGOAESA-N. The full InChI is InChI=1S/C28H34Cl2N2O6S/c1-4-23(17-39(35,36)31-14-6-7-18(31)2)32-26(19-10-12-21(29)13-11-19)27(20-8-5-9-22(30)15-20)38-24(28(32)34)16-25(33)37-3/h5,8-13,15,18,23-24,26-27H,4,6-7,14,16-17H2,1-3H3/t18-,23?,24-,26+,27+/m0/s1.

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

methyl 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetate has a molecular weight of 597.56 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetate is sourced from PubChem (CID 90347773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).