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

C31H38N2O12 — CID 20761406

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

[8-benzyl-3-[[4-methoxy-3-(propoxycarbonyloxymethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (PubChem CID 20761406) has the molecular formula C31H38N2O12 and a molecular weight of 630.65 g/mol. Its IUPAC name is [8-benzyl-3-[[4-methoxy-3-(propoxycarbonyloxymethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [8-benzyl-3-[[4-methoxy-3-(propoxycarbonyloxymethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
• PubChem CID: 20761406
• Molecular Formula: C31H38N2O12
• Molecular Weight: 630.65 g/mol
• Exact Mass: 630.24
• IUPAC Name: [8-benzyl-3-[[4-methoxy-3-(propoxycarbonyloxymethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
• SMILES: CCCOC(=O)OCOc1c(OC)ccnc1C(=O)NC1COC(=O)C(Cc2ccccc2)C(OC(=O)C(C)C)C(C)OC1=O
• InChI: InChI=1S/C31H38N2O12/c1-6-14-40-31(38)43-17-42-26-23(39-5)12-13-32-24(26)27(34)33-22-16-41-29(36)21(15-20-10-8-7-9-11-20)25(19(4)44-30(22)37)45-28(35)18(2)3/h7-13,18-19,21-22,25H,6,14-17H2,1-5H3,(H,33,34)
• InChIKey: HSBSIKGFIZXTDV-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 174.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.65
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [8-benzyl-3-[[4-methoxy-3-(propoxycarbonyloxymethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (CID 20761406) is [8-benzyl-3-[[4-methoxy-3-(propoxycarbonyloxymethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.

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

The canonical SMILES for [8-benzyl-3-[[4-methoxy-3-(propoxycarbonyloxymethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is CCCOC(=O)OCOc1c(OC)ccnc1C(=O)NC1COC(=O)C(Cc2ccccc2)C(OC(=O)C(C)C)C(C)OC1=O.

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

The InChIKey is HSBSIKGFIZXTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O12/c1-6-14-40-31(38)43-17-42-26-23(39-5)12-13-32-24(26)27(34)33-22-16-41-29(36)21(15-20-10-8-7-9-11-20)25(19(4)44-30(22)37)45-28(35)18(2)3/h7-13,18-19,21-22,25H,6,14-17H2,1-5H3,(H,33,34).

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

[8-benzyl-3-[[4-methoxy-3-(propoxycarbonyloxymethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate has a molecular weight of 630.65 g/mol, XLogP of 3.00, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [8-benzyl-3-[[4-methoxy-3-(propoxycarbonyloxymethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is sourced from PubChem (CID 20761406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).