5-ethoxycarbonyl-6-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]-methylsulfonylamino]methyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

C51H56N4O11S — CID 19371653

About 5-ethoxycarbonyl-6-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]-methylsulfonylamino]methyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

5-ethoxycarbonyl-6-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]-methylsulfonylamino]methyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 19371653) has the molecular formula C51H56N4O11S and a molecular weight of 933.09 g/mol. Its IUPAC name is 5-ethoxycarbonyl-6-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]-methylsulfonylamino]methyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-ethoxycarbonyl-6-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]-methylsulfonylamino]methyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
• PubChem CID: 19371653
• Molecular Formula: C51H56N4O11S
• Molecular Weight: 933.09 g/mol
• Exact Mass: 932.37
• IUPAC Name: 5-ethoxycarbonyl-6-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]-methylsulfonylamino]methyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
• SMILES: CCOC(=O)C1=C(CN(CC(C)(C)N(CC(O)COc2ccccc2OC)C(c2ccccc2)(c2ccccc2)c2ccccc2)S(C)(=O)=O)NC(C)=C(C(=O)O)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C51H56N4O11S/c1-7-65-49(59)47-42(52-35(2)45(48(57)58)46(47)36-20-19-27-40(30-36)55(60)61)32-53(67(6,62)63)34-50(3,4)54(31-41(56)33-66-44-29-18-17-28-43(44)64-5)51(37-21-11-8-12-22-37,38-23-13-9-14-24-38)39-25-15-10-16-26-39/h8-30,41,46,52,56H,7,31-34H2,1-6H3,(H,57,58)
• InChIKey: FADBDHAPLCATBJ-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 198.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.09
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	3
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-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]-methylsulfonylamino]methyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?

The IUPAC name of 5-ethoxycarbonyl-6-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]-methylsulfonylamino]methyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid (CID 19371653) is 5-ethoxycarbonyl-6-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]-methylsulfonylamino]methyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid.

What is the SMILES notation for 5-ethoxycarbonyl-6-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]-methylsulfonylamino]methyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?

The canonical SMILES for 5-ethoxycarbonyl-6-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]-methylsulfonylamino]methyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid is CCOC(=O)C1=C(CN(CC(C)(C)N(CC(O)COc2ccccc2OC)C(c2ccccc2)(c2ccccc2)c2ccccc2)S(C)(=O)=O)NC(C)=C(C(=O)O)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 5-ethoxycarbonyl-6-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]-methylsulfonylamino]methyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?

The InChIKey is FADBDHAPLCATBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H56N4O11S/c1-7-65-49(59)47-42(52-35(2)45(48(57)58)46(47)36-20-19-27-40(30-36)55(60)61)32-53(67(6,62)63)34-50(3,4)54(31-41(56)33-66-44-29-18-17-28-43(44)64-5)51(37-21-11-8-12-22-37,38-23-13-9-14-24-38)39-25-15-10-16-26-39/h8-30,41,46,52,56H,7,31-34H2,1-6H3,(H,57,58).

What are the key properties of 5-ethoxycarbonyl-6-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]-methylsulfonylamino]methyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?

5-ethoxycarbonyl-6-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]-methylsulfonylamino]methyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 933.09 g/mol, XLogP of 7.24, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethoxycarbonyl-6-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]-methylsulfonylamino]methyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 19371653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).