[2-[[7-[1-[3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-7-(2-methylbutan-2-yloxy)-8-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]-3-methylpentan-3-yl]oxy-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate

C51H78N4O18 — CID 123309284

About [2-[[7-[1-[3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-7-(2-methylbutan-2-yloxy)-8-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]-3-methylpentan-3-yl]oxy-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate

[2-[[7-[1-[3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-7-(2-methylbutan-2-yloxy)-8-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]-3-methylpentan-3-yl]oxy-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate (PubChem CID 123309284) has the molecular formula C51H78N4O18 and a molecular weight of 1035.19 g/mol. Its IUPAC name is [2-[[7-[1-[3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-7-(2-methylbutan-2-yloxy)-8-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]-3-methylpentan-3-yl]oxy-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate.

Molecular Properties

• Compound Name: [2-[[7-[1-[3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-7-(2-methylbutan-2-yloxy)-8-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]-3-methylpentan-3-yl]oxy-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
• PubChem CID: 123309284
• Molecular Formula: C51H78N4O18
• Molecular Weight: 1035.19 g/mol
• Exact Mass: 1034.53
• IUPAC Name: [2-[[7-[1-[3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-7-(2-methylbutan-2-yloxy)-8-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]-3-methylpentan-3-yl]oxy-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
• SMILES: CCC(C)(C)OC1C(OCC(C)C)COCC(NC(=O)c2nccc(OC)c2O)C(=O)OC1CCC(C)(CC)OC1COCC(NC(=O)c2nccc(OC)c2OCOC(C)=O)C(=O)OC(C)C1OCC(C)C
• InChI: InChI=1S/C51H78N4O18/c1-14-50(9,10)73-44-37(71-49(61)34(25-64-26-38(44)66-22-29(3)4)54-46(58)40-42(57)35(62-12)17-20-52-40)16-19-51(11,15-2)72-39-27-65-24-33(48(60)70-31(7)43(39)67-23-30(5)6)55-47(59)41-45(69-28-68-32(8)56)36(63-13)18-21-53-41/h17-18,20-21,29-31,33-34,37-39,43-44,57H,14-16,19,22-28H2,1-13H3,(H,54,58)(H,55,59)
• InChIKey: GOGQSXPUDCRCNS-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 266.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.19
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[7-[1-[3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-7-(2-methylbutan-2-yloxy)-8-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]-3-methylpentan-3-yl]oxy-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?

The IUPAC name of [2-[[7-[1-[3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-7-(2-methylbutan-2-yloxy)-8-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]-3-methylpentan-3-yl]oxy-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate (CID 123309284) is [2-[[7-[1-[3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-7-(2-methylbutan-2-yloxy)-8-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]-3-methylpentan-3-yl]oxy-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate.

What is the SMILES notation for [2-[[7-[1-[3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-7-(2-methylbutan-2-yloxy)-8-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]-3-methylpentan-3-yl]oxy-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?

The canonical SMILES for [2-[[7-[1-[3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-7-(2-methylbutan-2-yloxy)-8-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]-3-methylpentan-3-yl]oxy-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate is CCC(C)(C)OC1C(OCC(C)C)COCC(NC(=O)c2nccc(OC)c2O)C(=O)OC1CCC(C)(CC)OC1COCC(NC(=O)c2nccc(OC)c2OCOC(C)=O)C(=O)OC(C)C1OCC(C)C.

What is the InChIKey of [2-[[7-[1-[3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-7-(2-methylbutan-2-yloxy)-8-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]-3-methylpentan-3-yl]oxy-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?

The InChIKey is GOGQSXPUDCRCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H78N4O18/c1-14-50(9,10)73-44-37(71-49(61)34(25-64-26-38(44)66-22-29(3)4)54-46(58)40-42(57)35(62-12)17-20-52-40)16-19-51(11,15-2)72-39-27-65-24-33(48(60)70-31(7)43(39)67-23-30(5)6)55-47(59)41-45(69-28-68-32(8)56)36(63-13)18-21-53-41/h17-18,20-21,29-31,33-34,37-39,43-44,57H,14-16,19,22-28H2,1-13H3,(H,54,58)(H,55,59).

What are the key properties of [2-[[7-[1-[3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-7-(2-methylbutan-2-yloxy)-8-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]-3-methylpentan-3-yl]oxy-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?

[2-[[7-[1-[3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-7-(2-methylbutan-2-yloxy)-8-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]-3-methylpentan-3-yl]oxy-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate has a molecular weight of 1035.19 g/mol, XLogP of 4.89, 24 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[7-[1-[3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-7-(2-methylbutan-2-yloxy)-8-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]-3-methylpentan-3-yl]oxy-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate is sourced from PubChem (CID 123309284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).