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

C27H29Cl2NO4 — CID 89481624

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

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-cyclopropyl-4-oxobutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 89481624) has the molecular formula C27H29Cl2NO4 and a molecular weight of 502.44 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-cyclopropyl-4-oxobutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-cyclopropyl-4-oxobutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 89481624
• Molecular Formula: C27H29Cl2NO4
• Molecular Weight: 502.44 g/mol
• Exact Mass: 501.15
• IUPAC Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-cyclopropyl-4-oxobutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• SMILES: C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CC=O)CC2CC2)C1=O
• InChI: InChI=1S/C27H29Cl2NO4/c1-27(16-24(32)33)15-23(19-3-2-4-21(29)14-19)25(18-7-9-20(28)10-8-18)30(26(27)34)22(11-12-31)13-17-5-6-17/h2-4,7-10,12,14,17,22-23,25H,5-6,11,13,15-16H2,1H3,(H,32,33)/t22-,23-,25-,27-/m1/s1
• InChIKey: UJWZLOLDZULJAE-JTOATPROSA-N
• XLogP: 6.29
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.44
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-cyclopropyl-4-oxobutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 89481624) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-cyclopropyl-4-oxobutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-cyclopropyl-4-oxobutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CC=O)CC2CC2)C1=O.

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

The InChIKey is UJWZLOLDZULJAE-JTOATPROSA-N. The full InChI is InChI=1S/C27H29Cl2NO4/c1-27(16-24(32)33)15-23(19-3-2-4-21(29)14-19)25(18-7-9-20(28)10-8-18)30(26(27)34)22(11-12-31)13-17-5-6-17/h2-4,7-10,12,14,17,22-23,25H,5-6,11,13,15-16H2,1H3,(H,32,33)/t22-,23-,25-,27-/m1/s1.

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

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-cyclopropyl-4-oxobutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 502.44 g/mol, XLogP of 6.29, 9 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)-1-[(2S)-1-cyclopropyl-4-oxobutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 89481624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).