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

C28H33Cl2NO4 — CID 138642188

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

2-[(3R,5S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(6-methyl-4-oxoheptan-3-yl)-2-oxopiperidin-3-yl]acetic acid (PubChem CID 138642188) has the molecular formula C28H33Cl2NO4 and a molecular weight of 518.48 g/mol. Its IUPAC name is 2-[(3R,5S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(6-methyl-4-oxoheptan-3-yl)-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,5S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(6-methyl-4-oxoheptan-3-yl)-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 138642188
• Molecular Formula: C28H33Cl2NO4
• Molecular Weight: 518.48 g/mol
• Exact Mass: 517.18
• IUPAC Name: 2-[(3R,5S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(6-methyl-4-oxoheptan-3-yl)-2-oxopiperidin-3-yl]acetic acid
• SMILES: CCC(C(=O)CC(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C28H33Cl2NO4/c1-5-23(24(32)13-17(2)3)31-26(18-9-11-20(29)12-10-18)22(19-7-6-8-21(30)14-19)15-28(4,27(31)35)16-25(33)34/h6-12,14,17,22-23,26H,5,13,15-16H2,1-4H3,(H,33,34)/t22-,23?,26+,28+/m0/s1
• InChIKey: XLEZQFNDJNRAQL-TVTOESAISA-N
• XLogP: 6.93
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.48
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,5S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(6-methyl-4-oxoheptan-3-yl)-2-oxopiperidin-3-yl]acetic acid (CID 138642188) is 2-[(3R,5S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(6-methyl-4-oxoheptan-3-yl)-2-oxopiperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,5S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(6-methyl-4-oxoheptan-3-yl)-2-oxopiperidin-3-yl]acetic acid is CCC(C(=O)CC(C)C)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,5S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(6-methyl-4-oxoheptan-3-yl)-2-oxopiperidin-3-yl]acetic acid?

The InChIKey is XLEZQFNDJNRAQL-TVTOESAISA-N. The full InChI is InChI=1S/C28H33Cl2NO4/c1-5-23(24(32)13-17(2)3)31-26(18-9-11-20(29)12-10-18)22(19-7-6-8-21(30)14-19)15-28(4,27(31)35)16-25(33)34/h6-12,14,17,22-23,26H,5,13,15-16H2,1-4H3,(H,33,34)/t22-,23?,26+,28+/m0/s1.

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

2-[(3R,5S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(6-methyl-4-oxoheptan-3-yl)-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 518.48 g/mol, XLogP of 6.93, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(6-methyl-4-oxoheptan-3-yl)-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 138642188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).