(2R,3S)-2,3-dibenzoyloxybutanedioic acid;3-O-ethyl 5-O-methyl (4R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C38H39ClN2O13 — CID 163285655

About (2R,3S)-2,3-dibenzoyloxybutanedioic acid;3-O-ethyl 5-O-methyl (4R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

(2R,3S)-2,3-dibenzoyloxybutanedioic acid;3-O-ethyl 5-O-methyl (4R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 163285655) has the molecular formula C38H39ClN2O13 and a molecular weight of 767.18 g/mol. Its IUPAC name is (2R,3S)-2,3-dibenzoyloxybutanedioic acid;3-O-ethyl 5-O-methyl (4R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: (2R,3S)-2,3-dibenzoyloxybutanedioic acid;3-O-ethyl 5-O-methyl (4R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 163285655
• Molecular Formula: C38H39ClN2O13
• Molecular Weight: 767.18 g/mol
• Exact Mass: 766.21
• IUPAC Name: (2R,3S)-2,3-dibenzoyloxybutanedioic acid;3-O-ethyl 5-O-methyl (4R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl.O=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H25ClN2O5.C18H14O8/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h5-8,17,23H,4,9-11,22H2,1-3H3;1-10,13-14H,(H,19,20)(H,21,22)/t17-;13-,14+/m1./s1
• InChIKey: HGESXLUHWHUOLN-RXBLJCKUSA-N
• XLogP: 3.87
• TPSA: 227.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.18
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2,3-dibenzoyloxybutanedioic acid;3-O-ethyl 5-O-methyl (4R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of (2R,3S)-2,3-dibenzoyloxybutanedioic acid;3-O-ethyl 5-O-methyl (4R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 163285655) is (2R,3S)-2,3-dibenzoyloxybutanedioic acid;3-O-ethyl 5-O-methyl (4R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for (2R,3S)-2,3-dibenzoyloxybutanedioic acid;3-O-ethyl 5-O-methyl (4R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for (2R,3S)-2,3-dibenzoyloxybutanedioic acid;3-O-ethyl 5-O-methyl (4R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl.O=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1.

What is the InChIKey of (2R,3S)-2,3-dibenzoyloxybutanedioic acid;3-O-ethyl 5-O-methyl (4R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is HGESXLUHWHUOLN-RXBLJCKUSA-N. The full InChI is InChI=1S/C20H25ClN2O5.C18H14O8/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h5-8,17,23H,4,9-11,22H2,1-3H3;1-10,13-14H,(H,19,20)(H,21,22)/t17-;13-,14+/m1./s1.

What are the key properties of (2R,3S)-2,3-dibenzoyloxybutanedioic acid;3-O-ethyl 5-O-methyl (4R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

(2R,3S)-2,3-dibenzoyloxybutanedioic acid;3-O-ethyl 5-O-methyl (4R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 767.18 g/mol, XLogP of 3.87, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2,3-dibenzoyloxybutanedioic acid;3-O-ethyl 5-O-methyl (4R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 163285655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).