N-[3-[[(2R,6S,7R,8R)-8-butyl-2,6-dimethyl-7-(4-methyl-2-oxopentyl)-4,9-dioxo-1,5-dioxonan-3-yl]carbamoyl]-2-hydroxyphenyl]-3-hydroxy-4-methylpyridine-2-carboxamide

C33H43N3O9 — CID 59040272

About N-[3-[[(2R,6S,7R,8R)-8-butyl-2,6-dimethyl-7-(4-methyl-2-oxopentyl)-4,9-dioxo-1,5-dioxonan-3-yl]carbamoyl]-2-hydroxyphenyl]-3-hydroxy-4-methylpyridine-2-carboxamide

N-[3-[[(2R,6S,7R,8R)-8-butyl-2,6-dimethyl-7-(4-methyl-2-oxopentyl)-4,9-dioxo-1,5-dioxonan-3-yl]carbamoyl]-2-hydroxyphenyl]-3-hydroxy-4-methylpyridine-2-carboxamide (PubChem CID 59040272) has the molecular formula C33H43N3O9 and a molecular weight of 625.72 g/mol. Its IUPAC name is N-[3-[[(2R,6S,7R,8R)-8-butyl-2,6-dimethyl-7-(4-methyl-2-oxopentyl)-4,9-dioxo-1,5-dioxonan-3-yl]carbamoyl]-2-hydroxyphenyl]-3-hydroxy-4-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[(2R,6S,7R,8R)-8-butyl-2,6-dimethyl-7-(4-methyl-2-oxopentyl)-4,9-dioxo-1,5-dioxonan-3-yl]carbamoyl]-2-hydroxyphenyl]-3-hydroxy-4-methylpyridine-2-carboxamide
• PubChem CID: 59040272
• Molecular Formula: C33H43N3O9
• Molecular Weight: 625.72 g/mol
• Exact Mass: 625.30
• IUPAC Name: N-[3-[[(2R,6S,7R,8R)-8-butyl-2,6-dimethyl-7-(4-methyl-2-oxopentyl)-4,9-dioxo-1,5-dioxonan-3-yl]carbamoyl]-2-hydroxyphenyl]-3-hydroxy-4-methylpyridine-2-carboxamide
• SMILES: CCCC[C@H]1C(=O)O[C@H](C)C(NC(=O)c2cccc(NC(=O)c3nccc(C)c3O)c2O)C(=O)O[C@@H](C)[C@@H]1CC(=O)CC(C)C
• InChI: InChI=1S/C33H43N3O9/c1-7-8-10-22-24(16-21(37)15-17(2)3)19(5)44-33(43)26(20(6)45-32(22)42)36-30(40)23-11-9-12-25(29(23)39)35-31(41)27-28(38)18(4)13-14-34-27/h9,11-14,17,19-20,22,24,26,38-39H,7-8,10,15-16H2,1-6H3,(H,35,41)(H,36,40)/t19-,20+,22+,24-,26?/m0/s1
• InChIKey: JEGUBEJLWYJSEC-VXYBJDFCSA-N
• XLogP: 4.46
• TPSA: 181.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.72
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2R,6S,7R,8R)-8-butyl-2,6-dimethyl-7-(4-methyl-2-oxopentyl)-4,9-dioxo-1,5-dioxonan-3-yl]carbamoyl]-2-hydroxyphenyl]-3-hydroxy-4-methylpyridine-2-carboxamide?

The IUPAC name of N-[3-[[(2R,6S,7R,8R)-8-butyl-2,6-dimethyl-7-(4-methyl-2-oxopentyl)-4,9-dioxo-1,5-dioxonan-3-yl]carbamoyl]-2-hydroxyphenyl]-3-hydroxy-4-methylpyridine-2-carboxamide (CID 59040272) is N-[3-[[(2R,6S,7R,8R)-8-butyl-2,6-dimethyl-7-(4-methyl-2-oxopentyl)-4,9-dioxo-1,5-dioxonan-3-yl]carbamoyl]-2-hydroxyphenyl]-3-hydroxy-4-methylpyridine-2-carboxamide.

What is the SMILES notation for N-[3-[[(2R,6S,7R,8R)-8-butyl-2,6-dimethyl-7-(4-methyl-2-oxopentyl)-4,9-dioxo-1,5-dioxonan-3-yl]carbamoyl]-2-hydroxyphenyl]-3-hydroxy-4-methylpyridine-2-carboxamide?

The canonical SMILES for N-[3-[[(2R,6S,7R,8R)-8-butyl-2,6-dimethyl-7-(4-methyl-2-oxopentyl)-4,9-dioxo-1,5-dioxonan-3-yl]carbamoyl]-2-hydroxyphenyl]-3-hydroxy-4-methylpyridine-2-carboxamide is CCCC[C@H]1C(=O)O[C@H](C)C(NC(=O)c2cccc(NC(=O)c3nccc(C)c3O)c2O)C(=O)O[C@@H](C)[C@@H]1CC(=O)CC(C)C.

What is the InChIKey of N-[3-[[(2R,6S,7R,8R)-8-butyl-2,6-dimethyl-7-(4-methyl-2-oxopentyl)-4,9-dioxo-1,5-dioxonan-3-yl]carbamoyl]-2-hydroxyphenyl]-3-hydroxy-4-methylpyridine-2-carboxamide?

The InChIKey is JEGUBEJLWYJSEC-VXYBJDFCSA-N. The full InChI is InChI=1S/C33H43N3O9/c1-7-8-10-22-24(16-21(37)15-17(2)3)19(5)44-33(43)26(20(6)45-32(22)42)36-30(40)23-11-9-12-25(29(23)39)35-31(41)27-28(38)18(4)13-14-34-27/h9,11-14,17,19-20,22,24,26,38-39H,7-8,10,15-16H2,1-6H3,(H,35,41)(H,36,40)/t19-,20+,22+,24-,26?/m0/s1.

What are the key properties of N-[3-[[(2R,6S,7R,8R)-8-butyl-2,6-dimethyl-7-(4-methyl-2-oxopentyl)-4,9-dioxo-1,5-dioxonan-3-yl]carbamoyl]-2-hydroxyphenyl]-3-hydroxy-4-methylpyridine-2-carboxamide?

N-[3-[[(2R,6S,7R,8R)-8-butyl-2,6-dimethyl-7-(4-methyl-2-oxopentyl)-4,9-dioxo-1,5-dioxonan-3-yl]carbamoyl]-2-hydroxyphenyl]-3-hydroxy-4-methylpyridine-2-carboxamide has a molecular weight of 625.72 g/mol, XLogP of 4.46, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(2R,6S,7R,8R)-8-butyl-2,6-dimethyl-7-(4-methyl-2-oxopentyl)-4,9-dioxo-1,5-dioxonan-3-yl]carbamoyl]-2-hydroxyphenyl]-3-hydroxy-4-methylpyridine-2-carboxamide is sourced from PubChem (CID 59040272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).