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

C48H52Cl2N4O12 — CID 170896890

About 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[2-[[2-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-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-[[2-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylcarbamoyl]benzoyl]amino]ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 170896890) 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-[[2-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-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-[[2-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylcarbamoyl]benzoyl]amino]ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 170896890
• 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-[[2-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-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(COCCNC(=O)c2ccccc2C(=O)NCCOCC2=C(C(=O)OCC)C(c3ccccc3Cl)C(C(=O)OC)=C(C)N2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
• InChI: InChI=1S/C48H52Cl2N4O12/c1-7-65-47(59)41-35(53-27(3)37(45(57)61-5)39(41)31-17-11-13-19-33(31)49)25-63-23-21-51-43(55)29-15-9-10-16-30(29)44(56)52-22-24-64-26-36-42(48(60)66-8-2)40(32-18-12-14-20-34(32)50)38(28(4)54-36)46(58)62-6/h9-20,39-40,53-54H,7-8,21-26H2,1-6H3,(H,51,55)(H,52,56)
• InChIKey: FYMYJBQRGDPKDG-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-[[2-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-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-[[2-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylcarbamoyl]benzoyl]amino]ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 170896890) is 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[2-[[2-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-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-[[2-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-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-[[2-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-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(COCCNC(=O)c2ccccc2C(=O)NCCOCC2=C(C(=O)OCC)C(c3ccccc3Cl)C(C(=O)OC)=C(C)N2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.

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

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

What are the key properties of 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[2-[[2-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-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-[[2-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-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-[[2-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-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 170896890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).