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

C29H30Cl2N2O3 — CID 118712497

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

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(1S)-1-(5-methyl-2-pyridinyl)propyl]-2-oxopiperidin-3-yl]acetic acid (PubChem CID 118712497) has the molecular formula C29H30Cl2N2O3 and a molecular weight of 525.48 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(1S)-1-(5-methyl-2-pyridinyl)propyl]-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(1S)-1-(5-methyl-2-pyridinyl)propyl]-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 118712497
• Molecular Formula: C29H30Cl2N2O3
• Molecular Weight: 525.48 g/mol
• Exact Mass: 524.16
• IUPAC Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(1S)-1-(5-methyl-2-pyridinyl)propyl]-2-oxopiperidin-3-yl]acetic acid
• SMILES: CC[C@@H](c1ccc(C)cn1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C29H30Cl2N2O3/c1-4-25(24-13-8-18(2)17-32-24)33-27(19-9-11-21(30)12-10-19)23(20-6-5-7-22(31)14-20)15-29(3,28(33)36)16-26(34)35/h5-14,17,23,25,27H,4,15-16H2,1-3H3,(H,34,35)/t23-,25+,27-,29-/m1/s1
• InChIKey: ACEPRGXMVXFNRW-SYBYNBCQSA-N
• XLogP: 7.39
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.48
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(1S)-1-(5-methyl-2-pyridinyl)propyl]-2-oxopiperidin-3-yl]acetic acid (CID 118712497) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(1S)-1-(5-methyl-2-pyridinyl)propyl]-2-oxopiperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(1S)-1-(5-methyl-2-pyridinyl)propyl]-2-oxopiperidin-3-yl]acetic acid is CC[C@@H](c1ccc(C)cn1)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)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(1S)-1-(5-methyl-2-pyridinyl)propyl]-2-oxopiperidin-3-yl]acetic acid?

The InChIKey is ACEPRGXMVXFNRW-SYBYNBCQSA-N. The full InChI is InChI=1S/C29H30Cl2N2O3/c1-4-25(24-13-8-18(2)17-32-24)33-27(19-9-11-21(30)12-10-19)23(20-6-5-7-22(31)14-20)15-29(3,28(33)36)16-26(34)35/h5-14,17,23,25,27H,4,15-16H2,1-3H3,(H,34,35)/t23-,25+,27-,29-/m1/s1.

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

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(1S)-1-(5-methyl-2-pyridinyl)propyl]-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 525.48 g/mol, XLogP of 7.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(1S)-1-(5-methyl-2-pyridinyl)propyl]-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 118712497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).