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

C40H43N7O12 — CID 70325003

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-[2-[1-[[2-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyloxy]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-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate (PubChem CID 70325003) has the molecular formula C40H43N7O12 and a molecular weight of 813.82 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-[2-[1-[[2-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyloxy]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-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate
• PubChem CID: 70325003
• Molecular Formula: C40H43N7O12
• Molecular Weight: 813.82 g/mol
• Exact Mass: 813.30
• IUPAC Name: (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-[2-[1-[[2-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyloxy]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)OCc3ccccc3CON(O)O)n2)cc1
• InChI: InChI=1S/C40H43N7O12/c1-6-11-33-41-35(40(4,5)51)34(37(48)54-23-32-24(2)57-39(50)59-32)45(33)20-26-16-18-27(19-17-26)30-14-9-10-15-31(30)36-42-44-46(43-36)25(3)58-38(49)55-21-28-12-7-8-13-29(28)22-56-47(52)53/h7-10,12-19,25,51-53H,6,11,20-23H2,1-5H3
• InChIKey: FHPQOFZNBKCOGV-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 239.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.82
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'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-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyloxy]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-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate (CID 70325003) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-[2-[1-[[2-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyloxy]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-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyloxy]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-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyloxy]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)OCc3ccccc3CON(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-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate?

The InChIKey is FHPQOFZNBKCOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N7O12/c1-6-11-33-41-35(40(4,5)51)34(37(48)54-23-32-24(2)57-39(50)59-32)45(33)20-26-16-18-27(19-17-26)30-14-9-10-15-31(30)36-42-44-46(43-36)25(3)58-38(49)55-21-28-12-7-8-13-29(28)22-56-47(52)53/h7-10,12-19,25,51-53H,6,11,20-23H2,1-5H3.

What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-[2-[1-[[2-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyloxy]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-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate has a molecular weight of 813.82 g/mol, XLogP of 6.03, 17 rotatable bonds, 3 hydrogen bond donors, and 19 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-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate is sourced from PubChem (CID 70325003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).