(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-[2-[1-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate

C36H43N7O12S — CID 70324484

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-[2-[1-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-[2-[1-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate (PubChem CID 70324484) has the molecular formula C36H43N7O12S and a molecular weight of 797.84 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-[2-[1-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate.

Molecular Properties

• Compound Name: (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-[2-[1-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate
• PubChem CID: 70324484
• Molecular Formula: C36H43N7O12S
• Molecular Weight: 797.84 g/mol
• Exact Mass: 797.27
• IUPAC Name: (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-[2-[1-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate
• SMILES: CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nnn(C(C)OC(=O)OCCSCCON(O)O)n2)cc1
• InChI: InChI=1S/C36H43N7O12S/c1-6-9-29-37-31(36(4,5)47)30(33(44)51-21-28-22(2)53-35(46)55-28)41(29)20-24-12-14-25(15-13-24)26-10-7-8-11-27(26)32-38-40-42(39-32)23(3)54-34(45)50-16-18-56-19-17-52-43(48)49/h7-8,10-15,23,47-49H,6,9,16-21H2,1-5H3
• InChIKey: SHISXGGMGUKASC-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 239.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.84
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-[2-[1-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate?

The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-[2-[1-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate (CID 70324484) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-[2-[1-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate.

What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-[2-[1-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate?

The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-[2-[1-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate is CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nnn(C(C)OC(=O)OCCSCCON(O)O)n2)cc1.

What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-[2-[1-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate?

The InChIKey is SHISXGGMGUKASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N7O12S/c1-6-9-29-37-31(36(4,5)47)30(33(44)51-21-28-22(2)53-35(46)55-28)41(29)20-24-12-14-25(15-13-24)26-10-7-8-11-27(26)32-38-40-42(39-32)23(3)54-34(45)50-16-18-56-19-17-52-43(48)49/h7-8,10-15,23,47-49H,6,9,16-21H2,1-5H3.

What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-[2-[1-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate?

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-[2-[1-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate has a molecular weight of 797.84 g/mol, XLogP of 5.06, 19 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-[2-[1-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate is sourced from PubChem (CID 70324484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).