N-[4-[[2-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]oxy]phenyl]-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide

C49H40N10O6S — CID 89496453

About N-[4-[[2-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]oxy]phenyl]-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide

N-[4-[[2-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]oxy]phenyl]-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide (PubChem CID 89496453) has the molecular formula C49H40N10O6S and a molecular weight of 896.99 g/mol. Its IUPAC name is N-[4-[[2-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]oxy]phenyl]-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]oxy]phenyl]-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide
• PubChem CID: 89496453
• Molecular Formula: C49H40N10O6S
• Molecular Weight: 896.99 g/mol
• Exact Mass: 896.29
• IUPAC Name: N-[4-[[2-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]oxy]phenyl]-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide
• SMILES: CCOc1nc2cccc(C(=O)Nc3ccc(Oc4ccc5nc(C(C)Oc6ccc(CC7SC(=O)NC7=O)cc6)[nH]c5c4)cc3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C49H40N10O6S/c1-3-63-48-53-40-10-6-9-38(43(40)59(48)27-30-11-15-31(16-12-30)36-7-4-5-8-37(36)45-55-57-58-56-45)46(60)50-32-17-21-34(22-18-32)65-35-23-24-39-41(26-35)52-44(51-39)28(2)64-33-19-13-29(14-20-33)25-42-47(61)54-49(62)66-42/h4-24,26,28,42H,3,25,27H2,1-2H3,(H,50,60)(H,51,52)(H,54,61,62)(H,55,56,57,58)
• InChIKey: NRSJXXQDNFOERE-UHFFFAOYSA-N
• XLogP: 9.29
• TPSA: 203.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.99
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]oxy]phenyl]-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide?

The IUPAC name of N-[4-[[2-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]oxy]phenyl]-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide (CID 89496453) is N-[4-[[2-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]oxy]phenyl]-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide.

What is the SMILES notation for N-[4-[[2-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]oxy]phenyl]-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide?

The canonical SMILES for N-[4-[[2-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]oxy]phenyl]-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide is CCOc1nc2cccc(C(=O)Nc3ccc(Oc4ccc5nc(C(C)Oc6ccc(CC7SC(=O)NC7=O)cc6)[nH]c5c4)cc3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of N-[4-[[2-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]oxy]phenyl]-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide?

The InChIKey is NRSJXXQDNFOERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40N10O6S/c1-3-63-48-53-40-10-6-9-38(43(40)59(48)27-30-11-15-31(16-12-30)36-7-4-5-8-37(36)45-55-57-58-56-45)46(60)50-32-17-21-34(22-18-32)65-35-23-24-39-41(26-35)52-44(51-39)28(2)64-33-19-13-29(14-20-33)25-42-47(61)54-49(62)66-42/h4-24,26,28,42H,3,25,27H2,1-2H3,(H,50,60)(H,51,52)(H,54,61,62)(H,55,56,57,58).

What are the key properties of N-[4-[[2-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]oxy]phenyl]-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide?

N-[4-[[2-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]oxy]phenyl]-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide has a molecular weight of 896.99 g/mol, XLogP of 9.29, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]oxy]phenyl]-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide is sourced from PubChem (CID 89496453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).