[8-butyl-3-[[2-hydroxy-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]benzoyl]amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate

C32H41N3O11 — CID 18682170

IUPAC[8-butyl-3-[[2-hydroxy-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]benzoyl]amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate
SMILESCCCCC1C(=O)OC(C)C(NC(=O)c2cccc(NC(=O)c3nccc(OC)c3O)c2O)C(=O)OC(C)C1OC(=O)CC(C)C
InChIInChI=1S/C32H41N3O11/c1-7-8-10-20-28(46-23(36)15-16(2)3)18(5)45-32(42)24(17(4)44-31(20)41)35-29(39)19-11-9-12-21(26(19)37)34-30(40)25-27(38)22(43-6)13-14-33-25/h9,11-14,16-18,20,24,28,37-38H,7-8,10,15H2,1-6H3,(H,34,40)(H,35,39)
InChIKeyLHXGXJBZYASWJS-UHFFFAOYSA-N
MW643.69 g/mol
LogP3.49
Rot. Bonds11

About [8-butyl-3-[[2-hydroxy-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]benzoyl]amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate

[8-butyl-3-[[2-hydroxy-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]benzoyl]amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate (PubChem CID 18682170) has the molecular formula C32H41N3O11 and a molecular weight of 643.69 g/mol. Its IUPAC name is [8-butyl-3-[[2-hydroxy-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]benzoyl]amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[8-butyl-3-[[2-hydroxy-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]benzoyl]amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate
PubChem CID18682170
Molecular FormulaC32H41N3O11
Molecular Weight643.69 g/mol
Exact Mass643.27
IUPAC Name[8-butyl-3-[[2-hydroxy-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]benzoyl]amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate
SMILESCCCCC1C(=O)OC(C)C(NC(=O)c2cccc(NC(=O)c3nccc(OC)c3O)c2O)C(=O)OC(C)C1OC(=O)CC(C)C
InChIInChI=1S/C32H41N3O11/c1-7-8-10-20-28(46-23(36)15-16(2)3)18(5)45-32(42)24(17(4)44-31(20)41)35-29(39)19-11-9-12-21(26(19)37)34-30(40)25-27(38)22(43-6)13-14-33-25/h9,11-14,16-18,20,24,28,37-38H,7-8,10,15H2,1-6H3,(H,34,40)(H,35,39)
InChIKeyLHXGXJBZYASWJS-UHFFFAOYSA-N
XLogP3.49
TPSA199.68 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.69
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [8-butyl-3-[[2-hydroxy-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]benzoyl]amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-butyl-3-[[2-hydroxy-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]benzoyl]amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate?
The IUPAC name of [8-butyl-3-[[2-hydroxy-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]benzoyl]amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate (CID 18682170) is [8-butyl-3-[[2-hydroxy-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]benzoyl]amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate.
What is the SMILES notation for [8-butyl-3-[[2-hydroxy-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]benzoyl]amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate?
The canonical SMILES for [8-butyl-3-[[2-hydroxy-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]benzoyl]amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate is CCCCC1C(=O)OC(C)C(NC(=O)c2cccc(NC(=O)c3nccc(OC)c3O)c2O)C(=O)OC(C)C1OC(=O)CC(C)C.
What is the InChIKey of [8-butyl-3-[[2-hydroxy-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]benzoyl]amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate?
The InChIKey is LHXGXJBZYASWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O11/c1-7-8-10-20-28(46-23(36)15-16(2)3)18(5)45-32(42)24(17(4)44-31(20)41)35-29(39)19-11-9-12-21(26(19)37)34-30(40)25-27(38)22(43-6)13-14-33-25/h9,11-14,16-18,20,24,28,37-38H,7-8,10,15H2,1-6H3,(H,34,40)(H,35,39).
What are the key properties of [8-butyl-3-[[2-hydroxy-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]benzoyl]amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate?
[8-butyl-3-[[2-hydroxy-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]benzoyl]amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate has a molecular weight of 643.69 g/mol, XLogP of 3.49, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [8-butyl-3-[[2-hydroxy-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]benzoyl]amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate is sourced from PubChem (CID 18682170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).