2,3-dihydroxybutanedioic acid;3-O-ethyl 5-O-methyl (4R)-2-[2-[2-[benzyl(methyl)amino]ethoxy]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C34H43ClN2O12 — CID 67922835

About 2,3-dihydroxybutanedioic acid;3-O-ethyl 5-O-methyl (4R)-2-[2-[2-[benzyl(methyl)amino]ethoxy]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

2,3-dihydroxybutanedioic acid;3-O-ethyl 5-O-methyl (4R)-2-[2-[2-[benzyl(methyl)amino]ethoxy]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 67922835) has the molecular formula C34H43ClN2O12 and a molecular weight of 707.17 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;3-O-ethyl 5-O-methyl (4R)-2-[2-[2-[benzyl(methyl)amino]ethoxy]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 2,3-dihydroxybutanedioic acid;3-O-ethyl 5-O-methyl (4R)-2-[2-[2-[benzyl(methyl)amino]ethoxy]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 67922835
• Molecular Formula: C34H43ClN2O12
• Molecular Weight: 707.17 g/mol
• Exact Mass: 706.25
• IUPAC Name: 2,3-dihydroxybutanedioic acid;3-O-ethyl 5-O-methyl (4R)-2-[2-[2-[benzyl(methyl)amino]ethoxy]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(COCCOCCN(C)Cc2ccccc2)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl.O=C(O)C(O)C(O)C(=O)O
• InChI: InChI=1S/C30H37ClN2O6.C4H6O6/c1-5-39-30(35)28-25(20-38-18-17-37-16-15-33(3)19-22-11-7-6-8-12-22)32-21(2)26(29(34)36-4)27(28)23-13-9-10-14-24(23)31;5-1(3(7)8)2(6)4(9)10/h6-14,27,32H,5,15-20H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)/t27-;/m1./s1
• InChIKey: KNCIOQFQUQRGHU-HZPIKELBSA-N
• XLogP: 2.33
• TPSA: 201.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.17
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;3-O-ethyl 5-O-methyl (4R)-2-[2-[2-[benzyl(methyl)amino]ethoxy]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 2,3-dihydroxybutanedioic acid;3-O-ethyl 5-O-methyl (4R)-2-[2-[2-[benzyl(methyl)amino]ethoxy]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 67922835) is 2,3-dihydroxybutanedioic acid;3-O-ethyl 5-O-methyl (4R)-2-[2-[2-[benzyl(methyl)amino]ethoxy]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 2,3-dihydroxybutanedioic acid;3-O-ethyl 5-O-methyl (4R)-2-[2-[2-[benzyl(methyl)amino]ethoxy]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 2,3-dihydroxybutanedioic acid;3-O-ethyl 5-O-methyl (4R)-2-[2-[2-[benzyl(methyl)amino]ethoxy]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(COCCOCCN(C)Cc2ccccc2)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl.O=C(O)C(O)C(O)C(=O)O.

What is the InChIKey of 2,3-dihydroxybutanedioic acid;3-O-ethyl 5-O-methyl (4R)-2-[2-[2-[benzyl(methyl)amino]ethoxy]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is KNCIOQFQUQRGHU-HZPIKELBSA-N. The full InChI is InChI=1S/C30H37ClN2O6.C4H6O6/c1-5-39-30(35)28-25(20-38-18-17-37-16-15-33(3)19-22-11-7-6-8-12-22)32-21(2)26(29(34)36-4)27(28)23-13-9-10-14-24(23)31;5-1(3(7)8)2(6)4(9)10/h6-14,27,32H,5,15-20H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)/t27-;/m1./s1.

What are the key properties of 2,3-dihydroxybutanedioic acid;3-O-ethyl 5-O-methyl (4R)-2-[2-[2-[benzyl(methyl)amino]ethoxy]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

2,3-dihydroxybutanedioic acid;3-O-ethyl 5-O-methyl (4R)-2-[2-[2-[benzyl(methyl)amino]ethoxy]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 707.17 g/mol, XLogP of 2.33, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydroxybutanedioic acid;3-O-ethyl 5-O-methyl (4R)-2-[2-[2-[benzyl(methyl)amino]ethoxy]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 67922835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).