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

C32H33Cl2NO5S — CID 174192914

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

2-[(3R,6S)-1-[2-(benzenesulfonyl)-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 174192914) has the molecular formula C32H33Cl2NO5S and a molecular weight of 614.59 g/mol. Its IUPAC name is 2-[(3R,6S)-1-[2-(benzenesulfonyl)-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,6S)-1-[2-(benzenesulfonyl)-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 174192914
• Molecular Formula: C32H33Cl2NO5S
• Molecular Weight: 614.59 g/mol
• Exact Mass: 613.15
• IUPAC Name: 2-[(3R,6S)-1-[2-(benzenesulfonyl)-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxopiperidin-3-yl]acetic acid
• SMILES: CC[C@]1(CC(=O)O)CC(c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(CS(=O)(=O)c2ccccc2)C2CC2)C1=O
• InChI: InChI=1S/C32H33Cl2NO5S/c1-2-32(19-29(36)37)18-27(23-7-6-8-25(34)17-23)30(22-13-15-24(33)16-14-22)35(31(32)38)28(21-11-12-21)20-41(39,40)26-9-4-3-5-10-26/h3-10,13-17,21,27-28,30H,2,11-12,18-20H2,1H3,(H,36,37)/t27?,28?,30-,32-/m1/s1
• InChIKey: PFUOTILZZCICAE-VJRPRBQMSA-N
• XLogP: 7.17
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.59
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,6S)-1-[2-(benzenesulfonyl)-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxopiperidin-3-yl]acetic acid (CID 174192914) is 2-[(3R,6S)-1-[2-(benzenesulfonyl)-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxopiperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,6S)-1-[2-(benzenesulfonyl)-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxopiperidin-3-yl]acetic acid is CC[C@]1(CC(=O)O)CC(c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(CS(=O)(=O)c2ccccc2)C2CC2)C1=O.

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

The InChIKey is PFUOTILZZCICAE-VJRPRBQMSA-N. The full InChI is InChI=1S/C32H33Cl2NO5S/c1-2-32(19-29(36)37)18-27(23-7-6-8-25(34)17-23)30(22-13-15-24(33)16-14-22)35(31(32)38)28(21-11-12-21)20-41(39,40)26-9-4-3-5-10-26/h3-10,13-17,21,27-28,30H,2,11-12,18-20H2,1H3,(H,36,37)/t27?,28?,30-,32-/m1/s1.

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

2-[(3R,6S)-1-[2-(benzenesulfonyl)-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 614.59 g/mol, XLogP of 7.17, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,6S)-1-[2-(benzenesulfonyl)-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 174192914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).