3-O-methyl 5-O-propan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C44H63N3O5S — CID 10462763

About 3-O-methyl 5-O-propan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-propan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10462763) has the molecular formula C44H63N3O5S and a molecular weight of 746.07 g/mol. Its IUPAC name is 3-O-methyl 5-O-propan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-methyl 5-O-propan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 10462763
• Molecular Formula: C44H63N3O5S
• Molecular Weight: 746.07 g/mol
• Exact Mass: 745.45
• IUPAC Name: 3-O-methyl 5-O-propan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCCCCCCCCCCCCCCc1cccc(OC(C)C)c1C1C(C(=O)OC(C)C)=C(C)NC(CSc2nc3ccccc3[nH]2)=C1C(=O)OC
• InChI: InChI=1S/C44H63N3O5S/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-24-33-25-23-28-37(51-30(2)3)39(33)41-38(43(49)52-31(4)5)32(6)45-36(40(41)42(48)50-7)29-53-44-46-34-26-21-22-27-35(34)47-44/h21-23,25-28,30-31,41,45H,8-20,24,29H2,1-7H3,(H,46,47)
• InChIKey: AZTCIPYGKCGKLY-UHFFFAOYSA-N
• XLogP: 11.12
• TPSA: 102.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.07
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-propan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-methyl 5-O-propan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 10462763) is 3-O-methyl 5-O-propan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-methyl 5-O-propan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-methyl 5-O-propan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCCCCCCCCCCCCCCc1cccc(OC(C)C)c1C1C(C(=O)OC(C)C)=C(C)NC(CSc2nc3ccccc3[nH]2)=C1C(=O)OC.

What is the InChIKey of 3-O-methyl 5-O-propan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is AZTCIPYGKCGKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H63N3O5S/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-24-33-25-23-28-37(51-30(2)3)39(33)41-38(43(49)52-31(4)5)32(6)45-36(40(41)42(48)50-7)29-53-44-46-34-26-21-22-27-35(34)47-44/h21-23,25-28,30-31,41,45H,8-20,24,29H2,1-7H3,(H,46,47).

What are the key properties of 3-O-methyl 5-O-propan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

3-O-methyl 5-O-propan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 746.07 g/mol, XLogP of 11.12, 23 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-methyl 5-O-propan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10462763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).