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

C27H32Cl2N2O5S — CID 170188538

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

2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(ethylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 170188538) has the molecular formula C27H32Cl2N2O5S and a molecular weight of 567.54 g/mol. Its IUPAC name is 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(ethylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(ethylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 170188538
• Molecular Formula: C27H32Cl2N2O5S
• Molecular Weight: 567.54 g/mol
• Exact Mass: 566.14
• IUPAC Name: 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(ethylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• SMILES: CCS(=O)(=O)NCC(C1CC1)N1C(=O)[C@@](C)(CC(=O)O)CC(c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C27H32Cl2N2O5S/c1-3-37(35,36)30-16-23(17-7-8-17)31-25(18-9-11-20(28)12-10-18)22(19-5-4-6-21(29)13-19)14-27(2,26(31)34)15-24(32)33/h4-6,9-13,17,22-23,25,30H,3,7-8,14-16H2,1-2H3,(H,32,33)/t22?,23?,25-,27-/m1/s1
• InChIKey: VNHMJRYUJWANED-PXRWNSPASA-N
• XLogP: 5.25
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.54
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(ethylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 170188538) is 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(ethylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(ethylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is CCS(=O)(=O)NCC(C1CC1)N1C(=O)[C@@](C)(CC(=O)O)CC(c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is VNHMJRYUJWANED-PXRWNSPASA-N. The full InChI is InChI=1S/C27H32Cl2N2O5S/c1-3-37(35,36)30-16-23(17-7-8-17)31-25(18-9-11-20(28)12-10-18)22(19-5-4-6-21(29)13-19)14-27(2,26(31)34)15-24(32)33/h4-6,9-13,17,22-23,25,30H,3,7-8,14-16H2,1-2H3,(H,32,33)/t22?,23?,25-,27-/m1/s1.

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

2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(ethylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 567.54 g/mol, XLogP of 5.25, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(ethylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 170188538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).