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

C29H30Cl2N2O3 — CID 58573848

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

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(1R)-2-methyl-1-pyridin-2-ylpropyl]-2-oxopiperidin-3-yl]acetic acid (PubChem CID 58573848) 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-[(1R)-2-methyl-1-pyridin-2-ylpropyl]-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(1R)-2-methyl-1-pyridin-2-ylpropyl]-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 58573848
• 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-[(1R)-2-methyl-1-pyridin-2-ylpropyl]-2-oxopiperidin-3-yl]acetic acid
• SMILES: CC(C)[C@H](c1ccccn1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C29H30Cl2N2O3/c1-18(2)26(24-9-4-5-14-32-24)33-27(19-10-12-21(30)13-11-19)23(20-7-6-8-22(31)15-20)16-29(3,28(33)36)17-25(34)35/h4-15,18,23,26-27H,16-17H2,1-3H3,(H,34,35)/t23-,26-,27-,29-/m1/s1
• InChIKey: WELWVRMWMNQKHD-FLKHEUMLSA-N
• XLogP: 7.32
• 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	7.32
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-[(1R)-2-methyl-1-pyridin-2-ylpropyl]-2-oxopiperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(1R)-2-methyl-1-pyridin-2-ylpropyl]-2-oxopiperidin-3-yl]acetic acid (CID 58573848) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(1R)-2-methyl-1-pyridin-2-ylpropyl]-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-[(1R)-2-methyl-1-pyridin-2-ylpropyl]-2-oxopiperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(1R)-2-methyl-1-pyridin-2-ylpropyl]-2-oxopiperidin-3-yl]acetic acid is CC(C)[C@H](c1ccccn1)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-[(1R)-2-methyl-1-pyridin-2-ylpropyl]-2-oxopiperidin-3-yl]acetic acid?

The InChIKey is WELWVRMWMNQKHD-FLKHEUMLSA-N. The full InChI is InChI=1S/C29H30Cl2N2O3/c1-18(2)26(24-9-4-5-14-32-24)33-27(19-10-12-21(30)13-11-19)23(20-7-6-8-22(31)15-20)16-29(3,28(33)36)17-25(34)35/h4-15,18,23,26-27H,16-17H2,1-3H3,(H,34,35)/t23-,26-,27-,29-/m1/s1.

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

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(1R)-2-methyl-1-pyridin-2-ylpropyl]-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 525.48 g/mol, XLogP of 7.32, 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-[(1R)-2-methyl-1-pyridin-2-ylpropyl]-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 58573848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).