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

C27H33Cl2NO4 — CID 149376462

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

2-[(3R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5-hydroxy-5-methylhexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 149376462) has the molecular formula C27H33Cl2NO4 and a molecular weight of 506.47 g/mol. Its IUPAC name is 2-[(3R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5-hydroxy-5-methylhexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5-hydroxy-5-methylhexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 149376462
• Molecular Formula: C27H33Cl2NO4
• Molecular Weight: 506.47 g/mol
• Exact Mass: 505.18
• IUPAC Name: 2-[(3R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5-hydroxy-5-methylhexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• SMILES: CC[C@@H](CC(C)(C)O)N1C(=O)[C@@](C)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C27H33Cl2NO4/c1-5-21(14-26(2,3)34)30-24(17-9-11-19(28)12-10-17)22(18-7-6-8-20(29)13-18)15-27(4,25(30)33)16-23(31)32/h6-13,21-22,24,34H,5,14-16H2,1-4H3,(H,31,32)/t21-,22?,24?,27+/m0/s1
• InChIKey: YKVAZXAMPZEUDL-HAXSLYDVSA-N
• XLogP: 6.47
• TPSA: 77.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.47
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[(3R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5-hydroxy-5-methylhexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 149376462) is 2-[(3R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5-hydroxy-5-methylhexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5-hydroxy-5-methylhexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is CC[C@@H](CC(C)(C)O)N1C(=O)[C@@](C)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1.

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

The InChIKey is YKVAZXAMPZEUDL-HAXSLYDVSA-N. The full InChI is InChI=1S/C27H33Cl2NO4/c1-5-21(14-26(2,3)34)30-24(17-9-11-19(28)12-10-17)22(18-7-6-8-20(29)13-18)15-27(4,25(30)33)16-23(31)32/h6-13,21-22,24,34H,5,14-16H2,1-4H3,(H,31,32)/t21-,22?,24?,27+/m0/s1.

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

2-[(3R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5-hydroxy-5-methylhexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 506.47 g/mol, XLogP of 6.47, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5-hydroxy-5-methylhexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 149376462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).