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

C30H31Cl2NO5S — CID 58573438

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

2-[(3R,5R,6S)-1-[(2S)-1-(benzenesulfonyl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 58573438) has the molecular formula C30H31Cl2NO5S and a molecular weight of 588.55 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-1-[(2S)-1-(benzenesulfonyl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,5R,6S)-1-[(2S)-1-(benzenesulfonyl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 58573438
• Molecular Formula: C30H31Cl2NO5S
• Molecular Weight: 588.55 g/mol
• Exact Mass: 587.13
• IUPAC Name: 2-[(3R,5R,6S)-1-[(2S)-1-(benzenesulfonyl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
• SMILES: CC[C@@H](CS(=O)(=O)c1ccccc1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C30H31Cl2NO5S/c1-3-24(19-39(37,38)25-10-5-4-6-11-25)33-28(20-12-14-22(31)15-13-20)26(21-8-7-9-23(32)16-21)17-30(2,29(33)36)18-27(34)35/h4-16,24,26,28H,3,17-19H2,1-2H3,(H,34,35)/t24-,26+,28+,30+/m0/s1
• InChIKey: ZDMLNNOTTZAABS-ATBUFXNFSA-N
• XLogP: 6.78
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.55
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,5R,6S)-1-[(2S)-1-(benzenesulfonyl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 58573438) is 2-[(3R,5R,6S)-1-[(2S)-1-(benzenesulfonyl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,5R,6S)-1-[(2S)-1-(benzenesulfonyl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid is CC[C@@H](CS(=O)(=O)c1ccccc1)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)-1-[(2S)-1-(benzenesulfonyl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The InChIKey is ZDMLNNOTTZAABS-ATBUFXNFSA-N. The full InChI is InChI=1S/C30H31Cl2NO5S/c1-3-24(19-39(37,38)25-10-5-4-6-11-25)33-28(20-12-14-22(31)15-13-20)26(21-8-7-9-23(32)16-21)17-30(2,29(33)36)18-27(34)35/h4-16,24,26,28H,3,17-19H2,1-2H3,(H,34,35)/t24-,26+,28+,30+/m0/s1.

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

2-[(3R,5R,6S)-1-[(2S)-1-(benzenesulfonyl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 588.55 g/mol, XLogP of 6.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5R,6S)-1-[(2S)-1-(benzenesulfonyl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 58573438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).