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

C28H32Cl2N2O3 — CID 67999850

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

2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5-cyano-5-methylhexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 67999850) has the molecular formula C28H32Cl2N2O3 and a molecular weight of 515.48 g/mol. Its IUPAC name is 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5-cyano-5-methylhexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5-cyano-5-methylhexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 67999850
• Molecular Formula: C28H32Cl2N2O3
• Molecular Weight: 515.48 g/mol
• Exact Mass: 514.18
• IUPAC Name: 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5-cyano-5-methylhexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• SMILES: CC[C@@H](CC(C)(C)C#N)N1C(=O)[C@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C28H32Cl2N2O3/c1-5-22(14-27(2,3)17-31)32-25(18-9-11-20(29)12-10-18)23(19-7-6-8-21(30)13-19)15-28(4,26(32)35)16-24(33)34/h6-13,22-23,25H,5,14-16H2,1-4H3,(H,33,34)/t22-,23+,25+,28-/m0/s1
• InChIKey: FKTWBEKXCXHUAW-JEVGIUJPSA-N
• XLogP: 7.25
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.48
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5-cyano-5-methylhexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 67999850) is 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5-cyano-5-methylhexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5-cyano-5-methylhexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is CC[C@@H](CC(C)(C)C#N)N1C(=O)[C@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is FKTWBEKXCXHUAW-JEVGIUJPSA-N. The full InChI is InChI=1S/C28H32Cl2N2O3/c1-5-22(14-27(2,3)17-31)32-25(18-9-11-20(29)12-10-18)23(19-7-6-8-21(30)13-19)15-28(4,26(32)35)16-24(33)34/h6-13,22-23,25H,5,14-16H2,1-4H3,(H,33,34)/t22-,23+,25+,28-/m0/s1.

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

2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5-cyano-5-methylhexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 515.48 g/mol, XLogP of 7.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5-cyano-5-methylhexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 67999850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).