[(3S,6S,7R,8R)-8-benzyl-3-[[4-methoxy-3-[(3-oxo-1H-2-benzofuran-1-yl)oxy]pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate

C34H34N2O11 — CID 59989544

About [(3S,6S,7R,8R)-8-benzyl-3-[[4-methoxy-3-[(3-oxo-1H-2-benzofuran-1-yl)oxy]pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate

[(3S,6S,7R,8R)-8-benzyl-3-[[4-methoxy-3-[(3-oxo-1H-2-benzofuran-1-yl)oxy]pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (PubChem CID 59989544) has the molecular formula C34H34N2O11 and a molecular weight of 646.65 g/mol. Its IUPAC name is [(3S,6S,7R,8R)-8-benzyl-3-[[4-methoxy-3-[(3-oxo-1H-2-benzofuran-1-yl)oxy]pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(3S,6S,7R,8R)-8-benzyl-3-[[4-methoxy-3-[(3-oxo-1H-2-benzofuran-1-yl)oxy]pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
• PubChem CID: 59989544
• Molecular Formula: C34H34N2O11
• Molecular Weight: 646.65 g/mol
• Exact Mass: 646.22
• IUPAC Name: [(3S,6S,7R,8R)-8-benzyl-3-[[4-methoxy-3-[(3-oxo-1H-2-benzofuran-1-yl)oxy]pyridine-2-carbonyl]amino]-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)c1OC1OC(=O)c2ccccc21
• InChI: InChI=1S/C34H34N2O11/c1-18(2)30(38)45-27-19(3)44-33(41)24(17-43-31(39)23(27)16-20-10-6-5-7-11-20)36-29(37)26-28(25(42-4)14-15-35-26)46-34-22-13-9-8-12-21(22)32(40)47-34/h5-15,18-19,23-24,27,34H,16-17H2,1-4H3,(H,36,37)/t19-,23+,24-,27-,34?/m0/s1
• InChIKey: UKVJVGGHWHPUJN-SAMLEIMSSA-N
• XLogP: 3.35
• TPSA: 165.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.65
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of [(3S,6S,7R,8R)-8-benzyl-3-[[4-methoxy-3-[(3-oxo-1H-2-benzofuran-1-yl)oxy]pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (CID 59989544) is [(3S,6S,7R,8R)-8-benzyl-3-[[4-methoxy-3-[(3-oxo-1H-2-benzofuran-1-yl)oxy]pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.

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

The canonical SMILES for [(3S,6S,7R,8R)-8-benzyl-3-[[4-methoxy-3-[(3-oxo-1H-2-benzofuran-1-yl)oxy]pyridine-2-carbonyl]amino]-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)c1OC1OC(=O)c2ccccc21.

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

The InChIKey is UKVJVGGHWHPUJN-SAMLEIMSSA-N. The full InChI is InChI=1S/C34H34N2O11/c1-18(2)30(38)45-27-19(3)44-33(41)24(17-43-31(39)23(27)16-20-10-6-5-7-11-20)36-29(37)26-28(25(42-4)14-15-35-26)46-34-22-13-9-8-12-21(22)32(40)47-34/h5-15,18-19,23-24,27,34H,16-17H2,1-4H3,(H,36,37)/t19-,23+,24-,27-,34?/m0/s1.

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

[(3S,6S,7R,8R)-8-benzyl-3-[[4-methoxy-3-[(3-oxo-1H-2-benzofuran-1-yl)oxy]pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate has a molecular weight of 646.65 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S,7R,8R)-8-benzyl-3-[[4-methoxy-3-[(3-oxo-1H-2-benzofuran-1-yl)oxy]pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is sourced from PubChem (CID 59989544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).