5-ethoxycarbonyl-6-[[ethoxycarbonyl-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]amino]methyl]-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid

C53H58N4O11 — CID 54472922

About 5-ethoxycarbonyl-6-[[ethoxycarbonyl-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]amino]methyl]-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid

5-ethoxycarbonyl-6-[[ethoxycarbonyl-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]amino]methyl]-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid (PubChem CID 54472922) has the molecular formula C53H58N4O11 and a molecular weight of 927.06 g/mol. Its IUPAC name is 5-ethoxycarbonyl-6-[[ethoxycarbonyl-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]amino]methyl]-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-ethoxycarbonyl-6-[[ethoxycarbonyl-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]amino]methyl]-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid
• PubChem CID: 54472922
• Molecular Formula: C53H58N4O11
• Molecular Weight: 927.06 g/mol
• Exact Mass: 926.41
• IUPAC Name: 5-ethoxycarbonyl-6-[[ethoxycarbonyl-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]amino]methyl]-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid
• SMILES: CCOC(=O)C1=C(CN(CC(C)(C)N(CC(O)COc2ccccc2OC)C(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)OCC)N=C(C)C(C(=O)O)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C53H58N4O11/c1-7-66-50(61)48-43(54-36(3)46(49(59)60)47(48)37-21-20-28-41(31-37)57(63)64)33-55(51(62)67-8-2)35-52(4,5)56(32-42(58)34-68-45-30-19-18-29-44(45)65-6)53(38-22-12-9-13-23-38,39-24-14-10-15-25-39)40-26-16-11-17-27-40/h9-31,42,46-47,58H,7-8,32-35H2,1-6H3,(H,59,60)
• InChIKey: XJODUOXFPPQJQW-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 190.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.06
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-ethoxycarbonyl-6-[[ethoxycarbonyl-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]amino]methyl]-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid?

The IUPAC name of 5-ethoxycarbonyl-6-[[ethoxycarbonyl-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]amino]methyl]-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid (CID 54472922) is 5-ethoxycarbonyl-6-[[ethoxycarbonyl-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]amino]methyl]-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid.

What is the SMILES notation for 5-ethoxycarbonyl-6-[[ethoxycarbonyl-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]amino]methyl]-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid?

The canonical SMILES for 5-ethoxycarbonyl-6-[[ethoxycarbonyl-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]amino]methyl]-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid is CCOC(=O)C1=C(CN(CC(C)(C)N(CC(O)COc2ccccc2OC)C(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)OCC)N=C(C)C(C(=O)O)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 5-ethoxycarbonyl-6-[[ethoxycarbonyl-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]amino]methyl]-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid?

The InChIKey is XJODUOXFPPQJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H58N4O11/c1-7-66-50(61)48-43(54-36(3)46(49(59)60)47(48)37-21-20-28-41(31-37)57(63)64)33-55(51(62)67-8-2)35-52(4,5)56(32-42(58)34-68-45-30-19-18-29-44(45)65-6)53(38-22-12-9-13-23-38,39-24-14-10-15-25-39)40-26-16-11-17-27-40/h9-31,42,46-47,58H,7-8,32-35H2,1-6H3,(H,59,60).

What are the key properties of 5-ethoxycarbonyl-6-[[ethoxycarbonyl-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]amino]methyl]-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid?

5-ethoxycarbonyl-6-[[ethoxycarbonyl-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]amino]methyl]-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid has a molecular weight of 927.06 g/mol, XLogP of 8.65, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethoxycarbonyl-6-[[ethoxycarbonyl-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]amino]methyl]-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 54472922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).