2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-[(2-fluorophenyl)sulfamoyl]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

C31H31Cl2FN2O5S — CID 118709127

About 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-[(2-fluorophenyl)sulfamoyl]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-[(2-fluorophenyl)sulfamoyl]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 118709127) has the molecular formula C31H31Cl2FN2O5S and a molecular weight of 633.57 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-[(2-fluorophenyl)sulfamoyl]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-[(2-fluorophenyl)sulfamoyl]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 118709127
• Molecular Formula: C31H31Cl2FN2O5S
• Molecular Weight: 633.57 g/mol
• Exact Mass: 632.13
• IUPAC Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-[(2-fluorophenyl)sulfamoyl]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• SMILES: C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)Nc2ccccc2F)C2CC2)C1=O
• InChI: InChI=1S/C31H31Cl2FN2O5S/c1-31(17-28(37)38)16-24(21-5-4-6-23(33)15-21)29(20-11-13-22(32)14-12-20)36(30(31)39)27(19-9-10-19)18-42(40,41)35-26-8-3-2-7-25(26)34/h2-8,11-15,19,24,27,29,35H,9-10,16-18H2,1H3,(H,37,38)/t24-,27-,29-,31-/m1/s1
• InChIKey: DVURLPFIKHWWLX-KWERBVPJSA-N
• XLogP: 6.89
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.57
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-[(2-fluorophenyl)sulfamoyl]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 118709127) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-[(2-fluorophenyl)sulfamoyl]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-[(2-fluorophenyl)sulfamoyl]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)Nc2ccccc2F)C2CC2)C1=O.

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

The InChIKey is DVURLPFIKHWWLX-KWERBVPJSA-N. The full InChI is InChI=1S/C31H31Cl2FN2O5S/c1-31(17-28(37)38)16-24(21-5-4-6-23(33)15-21)29(20-11-13-22(32)14-12-20)36(30(31)39)27(19-9-10-19)18-42(40,41)35-26-8-3-2-7-25(26)34/h2-8,11-15,19,24,27,29,35H,9-10,16-18H2,1H3,(H,37,38)/t24-,27-,29-,31-/m1/s1.

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

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-[(2-fluorophenyl)sulfamoyl]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 633.57 g/mol, XLogP of 6.89, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-[(2-fluorophenyl)sulfamoyl]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 118709127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).