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

C37H45N7O12 — CID 70325231

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-[2-[1-[5-(dihydroxyamino)oxypentoxycarbonyloxy]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-[5-(dihydroxyamino)oxypentoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate (PubChem CID 70325231) has the molecular formula C37H45N7O12 and a molecular weight of 779.80 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-[2-[1-[5-(dihydroxyamino)oxypentoxycarbonyloxy]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-[5-(dihydroxyamino)oxypentoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate
• PubChem CID: 70325231
• Molecular Formula: C37H45N7O12
• Molecular Weight: 779.80 g/mol
• Exact Mass: 779.31
• IUPAC Name: (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-[2-[1-[5-(dihydroxyamino)oxypentoxycarbonyloxy]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)OCCCCCON(O)O)n2)cc1
• InChI: InChI=1S/C37H45N7O12/c1-6-12-30-38-32(37(4,5)48)31(34(45)52-22-29-23(2)54-36(47)56-29)42(30)21-25-15-17-26(18-16-25)27-13-8-9-14-28(27)33-39-41-43(40-33)24(3)55-35(46)51-19-10-7-11-20-53-44(49)50/h8-9,13-18,24,48-50H,6-7,10-12,19-22H2,1-5H3
• InChIKey: QYPBEVFSUURETF-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 239.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.80
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

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-[5-(dihydroxyamino)oxypentoxycarbonyloxy]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-[5-(dihydroxyamino)oxypentoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate (CID 70325231) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-[2-[1-[5-(dihydroxyamino)oxypentoxycarbonyloxy]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-[5-(dihydroxyamino)oxypentoxycarbonyloxy]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-[5-(dihydroxyamino)oxypentoxycarbonyloxy]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)OCCCCCON(O)O)n2)cc1.

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

The InChIKey is QYPBEVFSUURETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N7O12/c1-6-12-30-38-32(37(4,5)48)31(34(45)52-22-29-23(2)54-36(47)56-29)42(30)21-25-15-17-26(18-16-25)27-13-8-9-14-28(27)33-39-41-43(40-33)24(3)55-35(46)51-19-10-7-11-20-53-44(49)50/h8-9,13-18,24,48-50H,6-7,10-12,19-22H2,1-5H3.

What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-[2-[1-[5-(dihydroxyamino)oxypentoxycarbonyloxy]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-[5-(dihydroxyamino)oxypentoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate has a molecular weight of 779.80 g/mol, XLogP of 5.50, 19 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-[5-(dihydroxyamino)oxypentoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate is sourced from PubChem (CID 70325231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).