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

C26H28N2O10 — CID 59653317

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

[(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] acetate (PubChem CID 59653317) has the molecular formula C26H28N2O10 and a molecular weight of 528.51 g/mol. Its IUPAC name is [(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] acetate.

Molecular Properties

• Compound Name: [(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] acetate
• PubChem CID: 59653317
• Molecular Formula: C26H28N2O10
• Molecular Weight: 528.51 g/mol
• Exact Mass: 528.17
• IUPAC Name: [(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] acetate
• SMILES: COc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccccc3)[C@@H](OC(C)=O)[C@H](C)OC2=O)c1OC(C)=O
• InChI: InChI=1S/C26H28N2O10/c1-14-22(37-15(2)29)18(12-17-8-6-5-7-9-17)25(32)35-13-19(26(33)36-14)28-24(31)21-23(38-16(3)30)20(34-4)10-11-27-21/h5-11,14,18-19,22H,12-13H2,1-4H3,(H,28,31)/t14-,18+,19-,22-/m0/s1
• InChIKey: VEFVKLGWHFVTBM-XXULJNORSA-N
• XLogP: 1.39
• TPSA: 156.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.51
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] acetate?

The IUPAC name of [(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] acetate (CID 59653317) is [(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] acetate.

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

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

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

The InChIKey is VEFVKLGWHFVTBM-XXULJNORSA-N. The full InChI is InChI=1S/C26H28N2O10/c1-14-22(37-15(2)29)18(12-17-8-6-5-7-9-17)25(32)35-13-19(26(33)36-14)28-24(31)21-23(38-16(3)30)20(34-4)10-11-27-21/h5-11,14,18-19,22H,12-13H2,1-4H3,(H,28,31)/t14-,18+,19-,22-/m0/s1.

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

[(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] acetate has a molecular weight of 528.51 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] acetate is sourced from PubChem (CID 59653317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).