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

C27H31Cl2NO5S — CID 89481743

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

2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-methylsulfonylethyl]-3-ethyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 89481743) has the molecular formula C27H31Cl2NO5S and a molecular weight of 552.52 g/mol. Its IUPAC name is 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-methylsulfonylethyl]-3-ethyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-methylsulfonylethyl]-3-ethyl-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 89481743
• Molecular Formula: C27H31Cl2NO5S
• Molecular Weight: 552.52 g/mol
• Exact Mass: 551.13
• IUPAC Name: 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-methylsulfonylethyl]-3-ethyl-2-oxopiperidin-3-yl]acetic acid
• SMILES: CC[C@@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H](C[C@@](c2ccc(Cl)cc2)(C2CC2)S(C)(=O)=O)NC1=O
• InChI: InChI=1S/C27H31Cl2NO5S/c1-3-26(16-24(31)32)14-22(17-5-4-6-21(29)13-17)23(30-25(26)33)15-27(18-7-8-18,36(2,34)35)19-9-11-20(28)12-10-19/h4-6,9-13,18,22-23H,3,7-8,14-16H2,1-2H3,(H,30,33)(H,31,32)/t22-,23+,26+,27+/m1/s1
• InChIKey: ASHSTEGSCBRGHS-DTBHQADXSA-N
• XLogP: 5.58
• TPSA: 100.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.52
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-methylsulfonylethyl]-3-ethyl-2-oxopiperidin-3-yl]acetic acid (CID 89481743) is 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-methylsulfonylethyl]-3-ethyl-2-oxopiperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-methylsulfonylethyl]-3-ethyl-2-oxopiperidin-3-yl]acetic acid is CC[C@@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H](C[C@@](c2ccc(Cl)cc2)(C2CC2)S(C)(=O)=O)NC1=O.

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

The InChIKey is ASHSTEGSCBRGHS-DTBHQADXSA-N. The full InChI is InChI=1S/C27H31Cl2NO5S/c1-3-26(16-24(31)32)14-22(17-5-4-6-21(29)13-17)23(30-25(26)33)15-27(18-7-8-18,36(2,34)35)19-9-11-20(28)12-10-19/h4-6,9-13,18,22-23H,3,7-8,14-16H2,1-2H3,(H,30,33)(H,31,32)/t22-,23+,26+,27+/m1/s1.

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

2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-methylsulfonylethyl]-3-ethyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 552.52 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-methylsulfonylethyl]-3-ethyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 89481743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).