ethyl 5-[[4-[4-amino-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]phenyl]methylsulfanylmethyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

C43H48N8O5S — CID 89496528

About ethyl 5-[[4-[4-amino-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]phenyl]methylsulfanylmethyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

ethyl 5-[[4-[4-amino-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]phenyl]methylsulfanylmethyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 89496528) has the molecular formula C43H48N8O5S and a molecular weight of 788.98 g/mol. Its IUPAC name is ethyl 5-[[4-[4-amino-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]phenyl]methylsulfanylmethyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[[4-[4-amino-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]phenyl]methylsulfanylmethyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• PubChem CID: 89496528
• Molecular Formula: C43H48N8O5S
• Molecular Weight: 788.98 g/mol
• Exact Mass: 788.35
• IUPAC Name: ethyl 5-[[4-[4-amino-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]phenyl]methylsulfanylmethyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• SMILES: CCCc1nc(CSCc2ccc(Oc3ccc(N)c(N(C)C(=O)OC(C)(C)C)c3)cc2)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C43H48N8O5S/c1-7-11-38-45-36(27-57-26-29-16-20-31(21-17-29)55-32-22-23-35(44)37(24-32)50(6)42(53)56-43(3,4)5)39(41(52)54-8-2)51(38)25-28-14-18-30(19-15-28)33-12-9-10-13-34(33)40-46-48-49-47-40/h9-10,12-24H,7-8,11,25-27,44H2,1-6H3,(H,46,47,48,49)
• InChIKey: OODOXOJYKGRYPN-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 163.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.98
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-[4-amino-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]phenyl]methylsulfanylmethyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The IUPAC name of ethyl 5-[[4-[4-amino-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]phenyl]methylsulfanylmethyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 89496528) is ethyl 5-[[4-[4-amino-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]phenyl]methylsulfanylmethyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

What is the SMILES notation for ethyl 5-[[4-[4-amino-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]phenyl]methylsulfanylmethyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The canonical SMILES for ethyl 5-[[4-[4-amino-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]phenyl]methylsulfanylmethyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is CCCc1nc(CSCc2ccc(Oc3ccc(N)c(N(C)C(=O)OC(C)(C)C)c3)cc2)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of ethyl 5-[[4-[4-amino-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]phenyl]methylsulfanylmethyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The InChIKey is OODOXOJYKGRYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N8O5S/c1-7-11-38-45-36(27-57-26-29-16-20-31(21-17-29)55-32-22-23-35(44)37(24-32)50(6)42(53)56-43(3,4)5)39(41(52)54-8-2)51(38)25-28-14-18-30(19-15-28)33-12-9-10-13-34(33)40-46-48-49-47-40/h9-10,12-24H,7-8,11,25-27,44H2,1-6H3,(H,46,47,48,49).

What are the key properties of ethyl 5-[[4-[4-amino-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]phenyl]methylsulfanylmethyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

ethyl 5-[[4-[4-amino-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]phenyl]methylsulfanylmethyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 788.98 g/mol, XLogP of 9.09, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[4-[4-amino-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]phenyl]methylsulfanylmethyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 89496528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).