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

C50H54N4O9 — CID 19371642

About 5-ethoxycarbonyl-6-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]amino]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]amino]methyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 19371642) has the molecular formula C50H54N4O9 and a molecular weight of 855.00 g/mol. Its IUPAC name is 5-ethoxycarbonyl-6-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]amino]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]amino]methyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
• PubChem CID: 19371642
• Molecular Formula: C50H54N4O9
• Molecular Weight: 855.00 g/mol
• Exact Mass: 854.39
• IUPAC Name: 5-ethoxycarbonyl-6-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]amino]methyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
• SMILES: CCOC(=O)C1=C(CNCC(C)(C)N(CC(O)COc2ccccc2OC)C(c2ccccc2)(c2ccccc2)c2ccccc2)NC(C)=C(C(=O)O)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C50H54N4O9/c1-6-62-48(58)46-41(52-34(2)44(47(56)57)45(46)35-19-18-26-39(29-35)54(59)60)30-51-33-49(3,4)53(31-40(55)32-63-43-28-17-16-27-42(43)61-5)50(36-20-10-7-11-21-36,37-22-12-8-13-23-37)38-24-14-9-15-25-38/h7-29,40,45,51-52,55H,6,30-33H2,1-5H3,(H,56,57)
• InChIKey: TUJCPXSVGGKXFA-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 172.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.00
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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]amino]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]amino]methyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid (CID 19371642) is 5-ethoxycarbonyl-6-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]amino]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]amino]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]amino]methyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid is CCOC(=O)C1=C(CNCC(C)(C)N(CC(O)COc2ccccc2OC)C(c2ccccc2)(c2ccccc2)c2ccccc2)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]amino]methyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?

The InChIKey is TUJCPXSVGGKXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54N4O9/c1-6-62-48(58)46-41(52-34(2)44(47(56)57)45(46)35-19-18-26-39(29-35)54(59)60)30-51-33-49(3,4)53(31-40(55)32-63-43-28-17-16-27-42(43)61-5)50(36-20-10-7-11-21-36,37-22-12-8-13-23-37)38-24-14-9-15-25-38/h7-29,40,45,51-52,55H,6,30-33H2,1-5H3,(H,56,57).

What are the key properties of 5-ethoxycarbonyl-6-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]amino]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]amino]methyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 855.00 g/mol, XLogP of 7.57, 20 rotatable bonds, 4 hydrogen bond donors, and 11 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]amino]methyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 19371642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).