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

C32H43ClN4O11S — CID 67806183

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

5-ethoxycarbonyl-6-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-methylsulfonylamino]methyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid;hydrochloride (PubChem CID 67806183) has the molecular formula C32H43ClN4O11S and a molecular weight of 727.23 g/mol. Its IUPAC name is 5-ethoxycarbonyl-6-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-methylsulfonylamino]methyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 5-ethoxycarbonyl-6-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-methylsulfonylamino]methyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid;hydrochloride
• PubChem CID: 67806183
• Molecular Formula: C32H43ClN4O11S
• Molecular Weight: 727.23 g/mol
• Exact Mass: 726.23
• IUPAC Name: 5-ethoxycarbonyl-6-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-methylsulfonylamino]methyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid;hydrochloride
• SMILES: CCOC(=O)C1=C(CN(CC(C)(C)NCC(O)COc2ccccc2OC)S(C)(=O)=O)NC(C)=C(C(=O)O)C1c1cccc([N+](=O)[O-])c1.Cl
• InChI: InChI=1S/C32H42N4O11S.ClH/c1-7-46-31(40)29-24(34-20(2)27(30(38)39)28(29)21-11-10-12-22(15-21)36(41)42)17-35(48(6,43)44)19-32(3,4)33-16-23(37)18-47-26-14-9-8-13-25(26)45-5;/h8-15,23,28,33-34,37H,7,16-19H2,1-6H3,(H,38,39);1H
• InChIKey: SYVJOTAQGHNHMT-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 206.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.23
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	4
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'}

Frequently Asked Questions

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

The IUPAC name of 5-ethoxycarbonyl-6-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-methylsulfonylamino]methyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid;hydrochloride (CID 67806183) is 5-ethoxycarbonyl-6-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-methylsulfonylamino]methyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid;hydrochloride.

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

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

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

The InChIKey is SYVJOTAQGHNHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O11S.ClH/c1-7-46-31(40)29-24(34-20(2)27(30(38)39)28(29)21-11-10-12-22(15-21)36(41)42)17-35(48(6,43)44)19-32(3,4)33-16-23(37)18-47-26-14-9-8-13-25(26)45-5;/h8-15,23,28,33-34,37H,7,16-19H2,1-6H3,(H,38,39);1H.

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

5-ethoxycarbonyl-6-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-methylsulfonylamino]methyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid;hydrochloride has a molecular weight of 727.23 g/mol, XLogP of 2.96, 17 rotatable bonds, 4 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]amino]-2-methylpropyl]-methylsulfonylamino]methyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 67806183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).