3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[2-[[3-[2-[[4-(2-chlorophenyl)-5-ethoxycarbonyl-3-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylcarbamoyl]benzoyl]amino]ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C48H52Cl2N4O12 — CID 142915540

About 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[2-[[3-[2-[[4-(2-chlorophenyl)-5-ethoxycarbonyl-3-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylcarbamoyl]benzoyl]amino]ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[2-[[3-[2-[[4-(2-chlorophenyl)-5-ethoxycarbonyl-3-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylcarbamoyl]benzoyl]amino]ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 142915540) has the molecular formula C48H52Cl2N4O12 and a molecular weight of 947.87 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[2-[[3-[2-[[4-(2-chlorophenyl)-5-ethoxycarbonyl-3-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylcarbamoyl]benzoyl]amino]ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[2-[[3-[2-[[4-(2-chlorophenyl)-5-ethoxycarbonyl-3-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylcarbamoyl]benzoyl]amino]ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 142915540
• Molecular Formula: C48H52Cl2N4O12
• Molecular Weight: 947.87 g/mol
• Exact Mass: 946.30
• IUPAC Name: 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[2-[[3-[2-[[4-(2-chlorophenyl)-5-ethoxycarbonyl-3-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylcarbamoyl]benzoyl]amino]ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(C)NC(COCCNC(=O)c2cccc(C(=O)NCCOCC3=C(C(=O)OCC)C(c4ccccc4Cl)C(C(=O)OC)=C(C)N3)c2)=C(C(=O)OC)C1c1ccccc1Cl
• InChI: InChI=1S/C48H52Cl2N4O12/c1-7-65-47(59)38-28(4)54-35(41(46(58)62-6)40(38)32-17-10-12-19-34(32)50)25-63-22-20-51-43(55)29-14-13-15-30(24-29)44(56)52-21-23-64-26-36-42(48(60)66-8-2)39(31-16-9-11-18-33(31)49)37(27(3)53-36)45(57)61-5/h9-19,24,39-40,53-54H,7-8,20-23,25-26H2,1-6H3,(H,51,55)(H,52,56)
• InChIKey: RFLWXXWNXIFQCG-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 205.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.87
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[2-[[3-[2-[[4-(2-chlorophenyl)-5-ethoxycarbonyl-3-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylcarbamoyl]benzoyl]amino]ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[2-[[3-[2-[[4-(2-chlorophenyl)-5-ethoxycarbonyl-3-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylcarbamoyl]benzoyl]amino]ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 142915540) is 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[2-[[3-[2-[[4-(2-chlorophenyl)-5-ethoxycarbonyl-3-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylcarbamoyl]benzoyl]amino]ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[2-[[3-[2-[[4-(2-chlorophenyl)-5-ethoxycarbonyl-3-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylcarbamoyl]benzoyl]amino]ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[2-[[3-[2-[[4-(2-chlorophenyl)-5-ethoxycarbonyl-3-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylcarbamoyl]benzoyl]amino]ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(COCCNC(=O)c2cccc(C(=O)NCCOCC3=C(C(=O)OCC)C(c4ccccc4Cl)C(C(=O)OC)=C(C)N3)c2)=C(C(=O)OC)C1c1ccccc1Cl.

What is the InChIKey of 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[2-[[3-[2-[[4-(2-chlorophenyl)-5-ethoxycarbonyl-3-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylcarbamoyl]benzoyl]amino]ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is RFLWXXWNXIFQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52Cl2N4O12/c1-7-65-47(59)38-28(4)54-35(41(46(58)62-6)40(38)32-17-10-12-19-34(32)50)25-63-22-20-51-43(55)29-14-13-15-30(24-29)44(56)52-21-23-64-26-36-42(48(60)66-8-2)39(31-16-9-11-18-33(31)49)37(27(3)53-36)45(57)61-5/h9-19,24,39-40,53-54H,7-8,20-23,25-26H2,1-6H3,(H,51,55)(H,52,56).

What are the key properties of 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[2-[[3-[2-[[4-(2-chlorophenyl)-5-ethoxycarbonyl-3-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylcarbamoyl]benzoyl]amino]ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[2-[[3-[2-[[4-(2-chlorophenyl)-5-ethoxycarbonyl-3-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylcarbamoyl]benzoyl]amino]ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 947.87 g/mol, XLogP of 5.79, 20 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[2-[[3-[2-[[4-(2-chlorophenyl)-5-ethoxycarbonyl-3-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylcarbamoyl]benzoyl]amino]ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 142915540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).