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

C29H36Cl2N2O5S — CID 118709125

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

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(diethylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 118709125) has the molecular formula C29H36Cl2N2O5S and a molecular weight of 595.59 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(diethylsulfamoyl)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-(diethylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 118709125
• Molecular Formula: C29H36Cl2N2O5S
• Molecular Weight: 595.59 g/mol
• Exact Mass: 594.17
• IUPAC Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(diethylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• SMILES: CCN(CC)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C29H36Cl2N2O5S/c1-4-32(5-2)39(37,38)18-25(19-9-10-19)33-27(20-11-13-22(30)14-12-20)24(21-7-6-8-23(31)15-21)16-29(3,28(33)36)17-26(34)35/h6-8,11-15,19,24-25,27H,4-5,9-10,16-18H2,1-3H3,(H,34,35)/t24-,25-,27-,29-/m1/s1
• InChIKey: MPFKILSCWXAHRA-GCMXZSHTSA-N
• XLogP: 5.98
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.59
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
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-(diethylsulfamoyl)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-(diethylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 118709125) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(diethylsulfamoyl)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-(diethylsulfamoyl)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-(diethylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is CCN(CC)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is MPFKILSCWXAHRA-GCMXZSHTSA-N. The full InChI is InChI=1S/C29H36Cl2N2O5S/c1-4-32(5-2)39(37,38)18-25(19-9-10-19)33-27(20-11-13-22(30)14-12-20)24(21-7-6-8-23(31)15-21)16-29(3,28(33)36)17-26(34)35/h6-8,11-15,19,24-25,27H,4-5,9-10,16-18H2,1-3H3,(H,34,35)/t24-,25-,27-,29-/m1/s1.

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

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(diethylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 595.59 g/mol, XLogP of 5.98, 11 rotatable bonds, 1 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-(diethylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 118709125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).