bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);(2S,3R)-3-hydroxy-2-(4-methylbenzoyl)-2-(4-methylbenzoyl)oxybutanedioic acid

C48H62N4O8 — CID 67295181

About bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);(2S,3R)-3-hydroxy-2-(4-methylbenzoyl)-2-(4-methylbenzoyl)oxybutanedioic acid

bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);(2S,3R)-3-hydroxy-2-(4-methylbenzoyl)-2-(4-methylbenzoyl)oxybutanedioic acid (PubChem CID 67295181) has the molecular formula C48H62N4O8 and a molecular weight of 823.04 g/mol. Its IUPAC name is bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);(2S,3R)-3-hydroxy-2-(4-methylbenzoyl)-2-(4-methylbenzoyl)oxybutanedioic acid.

Molecular Properties

• Compound Name: bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);(2S,3R)-3-hydroxy-2-(4-methylbenzoyl)-2-(4-methylbenzoyl)oxybutanedioic acid
• PubChem CID: 67295181
• Molecular Formula: C48H62N4O8
• Molecular Weight: 823.04 g/mol
• Exact Mass: 822.46
• IUPAC Name: bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);(2S,3R)-3-hydroxy-2-(4-methylbenzoyl)-2-(4-methylbenzoyl)oxybutanedioic acid
• SMILES: CN[C@H]1CN(Cc2ccccc2)CC[C@H]1C.CN[C@H]1CN(Cc2ccccc2)CC[C@H]1C.Cc1ccc(C(=O)O[C@](C(=O)O)(C(=O)c2ccc(C)cc2)[C@@H](O)C(=O)O)cc1
• InChI: InChI=1S/C20H18O8.2C14H22N2/c1-11-3-7-13(8-4-11)15(21)20(19(26)27,16(22)17(23)24)28-18(25)14-9-5-12(2)6-10-14;2*1-12-8-9-16(11-14(12)15-2)10-13-6-4-3-5-7-13/h3-10,16,22H,1-2H3,(H,23,24)(H,26,27);2*3-7,12,14-15H,8-11H2,1-2H3/t16-,20+;2*12-,14+/m011/s1
• InChIKey: LLUSZTPSFIIWRL-VPUDREBDSA-N
• XLogP: 5.84
• TPSA: 168.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.04
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);(2S,3R)-3-hydroxy-2-(4-methylbenzoyl)-2-(4-methylbenzoyl)oxybutanedioic acid?

The IUPAC name of bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);(2S,3R)-3-hydroxy-2-(4-methylbenzoyl)-2-(4-methylbenzoyl)oxybutanedioic acid (CID 67295181) is bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);(2S,3R)-3-hydroxy-2-(4-methylbenzoyl)-2-(4-methylbenzoyl)oxybutanedioic acid.

What is the SMILES notation for bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);(2S,3R)-3-hydroxy-2-(4-methylbenzoyl)-2-(4-methylbenzoyl)oxybutanedioic acid?

The canonical SMILES for bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);(2S,3R)-3-hydroxy-2-(4-methylbenzoyl)-2-(4-methylbenzoyl)oxybutanedioic acid is CN[C@H]1CN(Cc2ccccc2)CC[C@H]1C.CN[C@H]1CN(Cc2ccccc2)CC[C@H]1C.Cc1ccc(C(=O)O[C@](C(=O)O)(C(=O)c2ccc(C)cc2)[C@@H](O)C(=O)O)cc1.

What is the InChIKey of bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);(2S,3R)-3-hydroxy-2-(4-methylbenzoyl)-2-(4-methylbenzoyl)oxybutanedioic acid?

The InChIKey is LLUSZTPSFIIWRL-VPUDREBDSA-N. The full InChI is InChI=1S/C20H18O8.2C14H22N2/c1-11-3-7-13(8-4-11)15(21)20(19(26)27,16(22)17(23)24)28-18(25)14-9-5-12(2)6-10-14;2*1-12-8-9-16(11-14(12)15-2)10-13-6-4-3-5-7-13/h3-10,16,22H,1-2H3,(H,23,24)(H,26,27);2*3-7,12,14-15H,8-11H2,1-2H3/t16-,20+;2*12-,14+/m011/s1.

What are the key properties of bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);(2S,3R)-3-hydroxy-2-(4-methylbenzoyl)-2-(4-methylbenzoyl)oxybutanedioic acid?

bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);(2S,3R)-3-hydroxy-2-(4-methylbenzoyl)-2-(4-methylbenzoyl)oxybutanedioic acid has a molecular weight of 823.04 g/mol, XLogP of 5.84, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);(2S,3R)-3-hydroxy-2-(4-methylbenzoyl)-2-(4-methylbenzoyl)oxybutanedioic acid is sourced from PubChem (CID 67295181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).