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

C54H59N4O10- — CID 19371661

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

5-ethoxycarbonyl-2-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]-(2-methylpropanoyl)amino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 19371661) has the molecular formula C54H59N4O10- and a molecular weight of 924.08 g/mol. Its IUPAC name is 5-ethoxycarbonyl-2-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]-(2-methylpropanoyl)amino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: 5-ethoxycarbonyl-2-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]-(2-methylpropanoyl)amino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 19371661
• Molecular Formula: C54H59N4O10-
• Molecular Weight: 924.08 g/mol
• Exact Mass: 923.42
• IUPAC Name: 5-ethoxycarbonyl-2-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]-(2-methylpropanoyl)amino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
• SMILES: CCOC(=O)C1=C(C)NC(CN(CC(C)(C)N(CC(O)COc2ccccc2OC)C(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)C(C)C)=C(C(=O)[O-])C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C54H60N4O10/c1-8-67-52(63)47-37(4)55-44(49(51(61)62)48(47)38-21-20-28-42(31-38)58(64)65)33-56(50(60)36(2)3)35-53(5,6)57(32-43(59)34-68-46-30-19-18-29-45(46)66-7)54(39-22-12-9-13-23-39,40-24-14-10-15-25-40)41-26-16-11-17-27-41/h9-31,36,43,48,55,59H,8,32-35H2,1-7H3,(H,61,62)/p-1
• InChIKey: QSLOTPZMTNFTIQ-UHFFFAOYSA-M
• XLogP: 7.13
• TPSA: 183.84 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	924.08
LogP ≤ 5	7.13
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-2-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]-(2-methylpropanoyl)amino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of 5-ethoxycarbonyl-2-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]-(2-methylpropanoyl)amino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (CID 19371661) is 5-ethoxycarbonyl-2-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]-(2-methylpropanoyl)amino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

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

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

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

The InChIKey is QSLOTPZMTNFTIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C54H60N4O10/c1-8-67-52(63)47-37(4)55-44(49(51(61)62)48(47)38-21-20-28-42(31-38)58(64)65)33-56(50(60)36(2)3)35-53(5,6)57(32-43(59)34-68-46-30-19-18-29-45(46)66-7)54(39-22-12-9-13-23-39,40-24-14-10-15-25-40)41-26-16-11-17-27-41/h9-31,36,43,48,55,59H,8,32-35H2,1-7H3,(H,61,62)/p-1.

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

5-ethoxycarbonyl-2-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]-(2-methylpropanoyl)amino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 924.08 g/mol, XLogP of 7.13, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethoxycarbonyl-2-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]-tritylamino]-2-methylpropyl]-(2-methylpropanoyl)amino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 19371661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).