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

C29H28N2O9 — CID 59879371

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

[(6S,8R)-8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate (PubChem CID 59879371) has the molecular formula C29H28N2O9 and a molecular weight of 548.55 g/mol. Its IUPAC name is [(6S,8R)-8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate.

Molecular Properties

• Compound Name: [(6S,8R)-8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate
• PubChem CID: 59879371
• Molecular Formula: C29H28N2O9
• Molecular Weight: 548.55 g/mol
• Exact Mass: 548.18
• IUPAC Name: [(6S,8R)-8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate
• SMILES: COc1ccnc(C(=O)NC2COC(=O)[C@H](Cc3ccccc3)C(OC(=O)c3ccccc3)[C@H](C)OC2=O)c1O
• InChI: InChI=1S/C29H28N2O9/c1-17-25(40-27(34)19-11-7-4-8-12-19)20(15-18-9-5-3-6-10-18)28(35)38-16-21(29(36)39-17)31-26(33)23-24(32)22(37-2)13-14-30-23/h3-14,17,20-21,25,32H,15-16H2,1-2H3,(H,31,33)/t17-,20+,21?,25?/m0/s1
• InChIKey: GZGYWEAXUJPANL-BZIPVCSVSA-N
• XLogP: 2.47
• TPSA: 150.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.55
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(6S,8R)-8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate (CID 59879371) is [(6S,8R)-8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate.

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

The canonical SMILES for [(6S,8R)-8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate is COc1ccnc(C(=O)NC2COC(=O)[C@H](Cc3ccccc3)C(OC(=O)c3ccccc3)[C@H](C)OC2=O)c1O.

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

The InChIKey is GZGYWEAXUJPANL-BZIPVCSVSA-N. The full InChI is InChI=1S/C29H28N2O9/c1-17-25(40-27(34)19-11-7-4-8-12-19)20(15-18-9-5-3-6-10-18)28(35)38-16-21(29(36)39-17)31-26(33)23-24(32)22(37-2)13-14-30-23/h3-14,17,20-21,25,32H,15-16H2,1-2H3,(H,31,33)/t17-,20+,21?,25?/m0/s1.

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

[(6S,8R)-8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate has a molecular weight of 548.55 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,8R)-8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate is sourced from PubChem (CID 59879371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).