(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-(N'-hydrazinylcarbamimidoyl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate

C29H34N6O6 — CID 148712702

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-(N'-hydrazinylcarbamimidoyl)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-(N'-hydrazinylcarbamimidoyl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate (PubChem CID 148712702) has the molecular formula C29H34N6O6 and a molecular weight of 562.63 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-(N'-hydrazinylcarbamimidoyl)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-(N'-hydrazinylcarbamimidoyl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate
• PubChem CID: 148712702
• Molecular Formula: C29H34N6O6
• Molecular Weight: 562.63 g/mol
• Exact Mass: 562.25
• IUPAC Name: (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-(N'-hydrazinylcarbamimidoyl)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(-c2ccccc2C(N)=NNN)cc1
• InChI: InChI=1S/C29H34N6O6/c1-5-8-23-32-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26(30)33-34-31/h6-7,9-14,34,38H,5,8,15-16,31H2,1-4H3,(H2,30,33)
• InChIKey: NXNOSIRLLURCQH-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 184.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.63
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-(N'-hydrazinylcarbamimidoyl)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-(N'-hydrazinylcarbamimidoyl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate (CID 148712702) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-(N'-hydrazinylcarbamimidoyl)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-(N'-hydrazinylcarbamimidoyl)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-(N'-hydrazinylcarbamimidoyl)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(-c2ccccc2C(N)=NNN)cc1.

What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-(N'-hydrazinylcarbamimidoyl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate?

The InChIKey is NXNOSIRLLURCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O6/c1-5-8-23-32-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26(30)33-34-31/h6-7,9-14,34,38H,5,8,15-16,31H2,1-4H3,(H2,30,33).

What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-(N'-hydrazinylcarbamimidoyl)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-(N'-hydrazinylcarbamimidoyl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate has a molecular weight of 562.63 g/mol, XLogP of 3.07, 11 rotatable bonds, 4 hydrogen bond donors, and 11 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-(N'-hydrazinylcarbamimidoyl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate is sourced from PubChem (CID 148712702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).