[8-benzyl-3-[[3-(2,2-dimethylpropoxycarbonyloxy)-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate

C32H40N2O11 — CID 18682159

About [8-benzyl-3-[[3-(2,2-dimethylpropoxycarbonyloxy)-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate

[8-benzyl-3-[[3-(2,2-dimethylpropoxycarbonyloxy)-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (PubChem CID 18682159) has the molecular formula C32H40N2O11 and a molecular weight of 628.68 g/mol. Its IUPAC name is [8-benzyl-3-[[3-(2,2-dimethylpropoxycarbonyloxy)-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [8-benzyl-3-[[3-(2,2-dimethylpropoxycarbonyloxy)-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
• PubChem CID: 18682159
• Molecular Formula: C32H40N2O11
• Molecular Weight: 628.68 g/mol
• Exact Mass: 628.26
• IUPAC Name: [8-benzyl-3-[[3-(2,2-dimethylpropoxycarbonyloxy)-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
• SMILES: COc1ccnc(C(=O)NC2COC(=O)C(Cc3ccccc3)C(OC(=O)C(C)C)C(C)OC2=O)c1OC(=O)OCC(C)(C)C
• InChI: InChI=1S/C32H40N2O11/c1-18(2)28(36)44-25-19(3)43-30(38)22(16-41-29(37)21(25)15-20-11-9-8-10-12-20)34-27(35)24-26(23(40-7)13-14-33-24)45-31(39)42-17-32(4,5)6/h8-14,18-19,21-22,25H,15-17H2,1-7H3,(H,34,35)
• InChIKey: LMSXFQCOCPSHJC-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 165.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.68
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [8-benzyl-3-[[3-(2,2-dimethylpropoxycarbonyloxy)-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?

The IUPAC name of [8-benzyl-3-[[3-(2,2-dimethylpropoxycarbonyloxy)-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (CID 18682159) is [8-benzyl-3-[[3-(2,2-dimethylpropoxycarbonyloxy)-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.

What is the SMILES notation for [8-benzyl-3-[[3-(2,2-dimethylpropoxycarbonyloxy)-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?

The canonical SMILES for [8-benzyl-3-[[3-(2,2-dimethylpropoxycarbonyloxy)-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is COc1ccnc(C(=O)NC2COC(=O)C(Cc3ccccc3)C(OC(=O)C(C)C)C(C)OC2=O)c1OC(=O)OCC(C)(C)C.

What is the InChIKey of [8-benzyl-3-[[3-(2,2-dimethylpropoxycarbonyloxy)-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?

The InChIKey is LMSXFQCOCPSHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O11/c1-18(2)28(36)44-25-19(3)43-30(38)22(16-41-29(37)21(25)15-20-11-9-8-10-12-20)34-27(35)24-26(23(40-7)13-14-33-24)45-31(39)42-17-32(4,5)6/h8-14,18-19,21-22,25H,15-17H2,1-7H3,(H,34,35).

What are the key properties of [8-benzyl-3-[[3-(2,2-dimethylpropoxycarbonyloxy)-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?

[8-benzyl-3-[[3-(2,2-dimethylpropoxycarbonyloxy)-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate has a molecular weight of 628.68 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [8-benzyl-3-[[3-(2,2-dimethylpropoxycarbonyloxy)-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is sourced from PubChem (CID 18682159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).