(2S)-2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-oxopiperidin-1-yl]butanal

C28H33Cl2NO4 — CID 129153505

About (2S)-2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-oxopiperidin-1-yl]butanal

(2S)-2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-oxopiperidin-1-yl]butanal (PubChem CID 129153505) has the molecular formula C28H33Cl2NO4 and a molecular weight of 518.48 g/mol. Its IUPAC name is (2S)-2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-oxopiperidin-1-yl]butanal.

Molecular Properties

• Compound Name: (2S)-2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-oxopiperidin-1-yl]butanal
• PubChem CID: 129153505
• Molecular Formula: C28H33Cl2NO4
• Molecular Weight: 518.48 g/mol
• Exact Mass: 517.18
• IUPAC Name: (2S)-2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-oxopiperidin-1-yl]butanal
• SMILES: CC[C@@H](C=O)N1C(=O)[C@@](C)(CC2COC(C)(C)O2)C[C@H](c2cccc(Cl)c2)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C28H33Cl2NO4/c1-5-22(16-32)31-25(18-9-11-20(29)12-10-18)24(19-7-6-8-21(30)13-19)15-28(4,26(31)33)14-23-17-34-27(2,3)35-23/h6-13,16,22-25H,5,14-15,17H2,1-4H3/t22-,23?,24+,25?,28-/m0/s1
• InChIKey: PLHAASHGZOVKJQ-SKSHLUSPSA-N
• XLogP: 6.58
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.48
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-oxopiperidin-1-yl]butanal?

The IUPAC name of (2S)-2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-oxopiperidin-1-yl]butanal (CID 129153505) is (2S)-2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-oxopiperidin-1-yl]butanal.

What is the SMILES notation for (2S)-2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-oxopiperidin-1-yl]butanal?

The canonical SMILES for (2S)-2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-oxopiperidin-1-yl]butanal is CC[C@@H](C=O)N1C(=O)[C@@](C)(CC2COC(C)(C)O2)C[C@H](c2cccc(Cl)c2)C1c1ccc(Cl)cc1.

What is the InChIKey of (2S)-2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-oxopiperidin-1-yl]butanal?

The InChIKey is PLHAASHGZOVKJQ-SKSHLUSPSA-N. The full InChI is InChI=1S/C28H33Cl2NO4/c1-5-22(16-32)31-25(18-9-11-20(29)12-10-18)24(19-7-6-8-21(30)13-19)15-28(4,26(31)33)14-23-17-34-27(2,3)35-23/h6-13,16,22-25H,5,14-15,17H2,1-4H3/t22-,23?,24+,25?,28-/m0/s1.

What are the key properties of (2S)-2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-oxopiperidin-1-yl]butanal?

(2S)-2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-oxopiperidin-1-yl]butanal has a molecular weight of 518.48 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-oxopiperidin-1-yl]butanal is sourced from PubChem (CID 129153505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).