5-O-[3-[benzyl(2-phenylsulfanylethyl)amino]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C34H37N3O6S — CID 154479407

About 5-O-[3-[benzyl(2-phenylsulfanylethyl)amino]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[3-[benzyl(2-phenylsulfanylethyl)amino]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 154479407) has the molecular formula C34H37N3O6S and a molecular weight of 615.75 g/mol. Its IUPAC name is 5-O-[3-[benzyl(2-phenylsulfanylethyl)amino]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[3-[benzyl(2-phenylsulfanylethyl)amino]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 154479407
• Molecular Formula: C34H37N3O6S
• Molecular Weight: 615.75 g/mol
• Exact Mass: 615.24
• IUPAC Name: 5-O-[3-[benzyl(2-phenylsulfanylethyl)amino]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN(CCSc2ccccc2)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C34H37N3O6S/c1-24-30(33(38)42-3)32(27-14-10-15-28(22-27)37(40)41)31(25(2)35-24)34(39)43-20-11-18-36(23-26-12-6-4-7-13-26)19-21-44-29-16-8-5-9-17-29/h4-10,12-17,22,32,35H,11,18-21,23H2,1-3H3
• InChIKey: GUXPCYIUJVCLIB-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 111.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.75
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-O-[3-[benzyl(2-phenylsulfanylethyl)amino]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-[3-[benzyl(2-phenylsulfanylethyl)amino]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 154479407) is 5-O-[3-[benzyl(2-phenylsulfanylethyl)amino]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-[3-[benzyl(2-phenylsulfanylethyl)amino]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-[3-[benzyl(2-phenylsulfanylethyl)amino]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN(CCSc2ccccc2)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 5-O-[3-[benzyl(2-phenylsulfanylethyl)amino]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is GUXPCYIUJVCLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O6S/c1-24-30(33(38)42-3)32(27-14-10-15-28(22-27)37(40)41)31(25(2)35-24)34(39)43-20-11-18-36(23-26-12-6-4-7-13-26)19-21-44-29-16-8-5-9-17-29/h4-10,12-17,22,32,35H,11,18-21,23H2,1-3H3.

What are the key properties of 5-O-[3-[benzyl(2-phenylsulfanylethyl)amino]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

5-O-[3-[benzyl(2-phenylsulfanylethyl)amino]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 615.75 g/mol, XLogP of 6.23, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[3-[benzyl(2-phenylsulfanylethyl)amino]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 154479407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).