3-O-(1-benzhydrylazetidin-3-yl) 5-O-propan-2-yl (4R)-2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;sulfuric acid

C33H36N4O10S — CID 86632129

About 3-O-(1-benzhydrylazetidin-3-yl) 5-O-propan-2-yl (4R)-2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;sulfuric acid

3-O-(1-benzhydrylazetidin-3-yl) 5-O-propan-2-yl (4R)-2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;sulfuric acid (PubChem CID 86632129) has the molecular formula C33H36N4O10S and a molecular weight of 680.74 g/mol. Its IUPAC name is 3-O-(1-benzhydrylazetidin-3-yl) 5-O-propan-2-yl (4R)-2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;sulfuric acid.

Molecular Properties

• Compound Name: 3-O-(1-benzhydrylazetidin-3-yl) 5-O-propan-2-yl (4R)-2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;sulfuric acid
• PubChem CID: 86632129
• Molecular Formula: C33H36N4O10S
• Molecular Weight: 680.74 g/mol
• Exact Mass: 680.22
• IUPAC Name: 3-O-(1-benzhydrylazetidin-3-yl) 5-O-propan-2-yl (4R)-2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;sulfuric acid
• SMILES: CC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1.O=S(=O)(O)O
• InChI: InChI=1S/C33H34N4O6.H2O4S/c1-20(2)42-32(38)27-21(3)35-31(34)29(28(27)24-15-10-16-25(17-24)37(40)41)33(39)43-26-18-36(19-26)30(22-11-6-4-7-12-22)23-13-8-5-9-14-23;1-5(2,3)4/h4-17,20,26,28,30,35H,18-19,34H2,1-3H3;(H2,1,2,3,4)/t28-;/m1./s1
• InChIKey: RMZQFYSOTHNILP-LNLSOMNWSA-N
• XLogP: 4.04
• TPSA: 211.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.74
LogP ≤ 5	4.04
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-(1-benzhydrylazetidin-3-yl) 5-O-propan-2-yl (4R)-2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;sulfuric acid?

The IUPAC name of 3-O-(1-benzhydrylazetidin-3-yl) 5-O-propan-2-yl (4R)-2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;sulfuric acid (CID 86632129) is 3-O-(1-benzhydrylazetidin-3-yl) 5-O-propan-2-yl (4R)-2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;sulfuric acid.

What is the SMILES notation for 3-O-(1-benzhydrylazetidin-3-yl) 5-O-propan-2-yl (4R)-2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;sulfuric acid?

The canonical SMILES for 3-O-(1-benzhydrylazetidin-3-yl) 5-O-propan-2-yl (4R)-2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;sulfuric acid is CC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1.O=S(=O)(O)O.

What is the InChIKey of 3-O-(1-benzhydrylazetidin-3-yl) 5-O-propan-2-yl (4R)-2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;sulfuric acid?

The InChIKey is RMZQFYSOTHNILP-LNLSOMNWSA-N. The full InChI is InChI=1S/C33H34N4O6.H2O4S/c1-20(2)42-32(38)27-21(3)35-31(34)29(28(27)24-15-10-16-25(17-24)37(40)41)33(39)43-26-18-36(19-26)30(22-11-6-4-7-12-22)23-13-8-5-9-14-23;1-5(2,3)4/h4-17,20,26,28,30,35H,18-19,34H2,1-3H3;(H2,1,2,3,4)/t28-;/m1./s1.

What are the key properties of 3-O-(1-benzhydrylazetidin-3-yl) 5-O-propan-2-yl (4R)-2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;sulfuric acid?

3-O-(1-benzhydrylazetidin-3-yl) 5-O-propan-2-yl (4R)-2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;sulfuric acid has a molecular weight of 680.74 g/mol, XLogP of 4.04, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-(1-benzhydrylazetidin-3-yl) 5-O-propan-2-yl (4R)-2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;sulfuric acid is sourced from PubChem (CID 86632129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).