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

C36H38N2O12 — CID 59653348

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

[(3S,6S,7R,8R)-3-[[3-(2-acetyloxy-2-phenylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (PubChem CID 59653348) has the molecular formula C36H38N2O12 and a molecular weight of 690.70 g/mol. Its IUPAC name is [(3S,6S,7R,8R)-3-[[3-(2-acetyloxy-2-phenylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(3S,6S,7R,8R)-3-[[3-(2-acetyloxy-2-phenylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
• PubChem CID: 59653348
• Molecular Formula: C36H38N2O12
• Molecular Weight: 690.70 g/mol
• Exact Mass: 690.24
• IUPAC Name: [(3S,6S,7R,8R)-3-[[3-(2-acetyloxy-2-phenylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
• SMILES: COc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccccc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1OC(=O)C(OC(C)=O)c1ccccc1
• InChI: InChI=1S/C36H38N2O12/c1-20(2)33(41)49-29-21(3)47-35(43)26(19-46-34(42)25(29)18-23-12-8-6-9-13-23)38-32(40)28-31(27(45-5)16-17-37-28)50-36(44)30(48-22(4)39)24-14-10-7-11-15-24/h6-17,20-21,25-26,29-30H,18-19H2,1-5H3,(H,38,40)/t21-,25+,26-,29-,30?/m0/s1
• InChIKey: HUSTWOXHROLXRN-NGRWRJAOSA-N
• XLogP: 3.31
• TPSA: 182.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.70
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3S,6S,7R,8R)-3-[[3-(2-acetyloxy-2-phenylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (CID 59653348) is [(3S,6S,7R,8R)-3-[[3-(2-acetyloxy-2-phenylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.

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

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

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

The InChIKey is HUSTWOXHROLXRN-NGRWRJAOSA-N. The full InChI is InChI=1S/C36H38N2O12/c1-20(2)33(41)49-29-21(3)47-35(43)26(19-46-34(42)25(29)18-23-12-8-6-9-13-23)38-32(40)28-31(27(45-5)16-17-37-28)50-36(44)30(48-22(4)39)24-14-10-7-11-15-24/h6-17,20-21,25-26,29-30H,18-19H2,1-5H3,(H,38,40)/t21-,25+,26-,29-,30?/m0/s1.

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

[(3S,6S,7R,8R)-3-[[3-(2-acetyloxy-2-phenylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate has a molecular weight of 690.70 g/mol, XLogP of 3.31, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S,7R,8R)-3-[[3-(2-acetyloxy-2-phenylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is sourced from PubChem (CID 59653348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).