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

C35H36N2O12 — CID 59879291

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

[(6S,8R)-8-benzyl-3-[[3-(2-formyloxy-2-phenylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (PubChem CID 59879291) has the molecular formula C35H36N2O12 and a molecular weight of 676.68 g/mol. Its IUPAC name is [(6S,8R)-8-benzyl-3-[[3-(2-formyloxy-2-phenylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(6S,8R)-8-benzyl-3-[[3-(2-formyloxy-2-phenylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
• PubChem CID: 59879291
• Molecular Formula: C35H36N2O12
• Molecular Weight: 676.68 g/mol
• Exact Mass: 676.23
• IUPAC Name: [(6S,8R)-8-benzyl-3-[[3-(2-formyloxy-2-phenylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
• SMILES: COc1ccnc(C(=O)NC2COC(=O)[C@H](Cc3ccccc3)C(OC(=O)C(C)C)[C@H](C)OC2=O)c1OC(=O)C(OC=O)c1ccccc1
• InChI: InChI=1S/C35H36N2O12/c1-20(2)32(40)48-28-21(3)47-34(42)25(18-45-33(41)24(28)17-22-11-7-5-8-12-22)37-31(39)27-30(26(44-4)15-16-36-27)49-35(43)29(46-19-38)23-13-9-6-10-14-23/h5-16,19-21,24-25,28-29H,17-18H2,1-4H3,(H,37,39)/t21-,24+,25?,28?,29?/m0/s1
• InChIKey: DKBZYRHFBFHLPV-IJAYEYHWSA-N
• XLogP: 2.92
• TPSA: 182.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.68
LogP ≤ 5	2.92
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': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(6S,8R)-8-benzyl-3-[[3-(2-formyloxy-2-phenylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (CID 59879291) is [(6S,8R)-8-benzyl-3-[[3-(2-formyloxy-2-phenylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.

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

The canonical SMILES for [(6S,8R)-8-benzyl-3-[[3-(2-formyloxy-2-phenylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is COc1ccnc(C(=O)NC2COC(=O)[C@H](Cc3ccccc3)C(OC(=O)C(C)C)[C@H](C)OC2=O)c1OC(=O)C(OC=O)c1ccccc1.

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

The InChIKey is DKBZYRHFBFHLPV-IJAYEYHWSA-N. The full InChI is InChI=1S/C35H36N2O12/c1-20(2)32(40)48-28-21(3)47-34(42)25(18-45-33(41)24(28)17-22-11-7-5-8-12-22)37-31(39)27-30(26(44-4)15-16-36-27)49-35(43)29(46-19-38)23-13-9-6-10-14-23/h5-16,19-21,24-25,28-29H,17-18H2,1-4H3,(H,37,39)/t21-,24+,25?,28?,29?/m0/s1.

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

[(6S,8R)-8-benzyl-3-[[3-(2-formyloxy-2-phenylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate has a molecular weight of 676.68 g/mol, XLogP of 2.92, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,8R)-8-benzyl-3-[[3-(2-formyloxy-2-phenylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is sourced from PubChem (CID 59879291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).