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

C23H32N2O9 — CID 11733538

IUPAC[(3S,6S,7R,8R)-8-butyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
SMILESCCCC[C@H]1C(=O)OC[C@H](NC(=O)c2nccc(OC)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C23H32N2O9/c1-6-7-8-14-19(34-21(28)12(2)3)13(4)33-23(30)15(11-32-22(14)29)25-20(27)17-18(26)16(31-5)9-10-24-17/h9-10,12-15,19,26H,6-8,11H2,1-5H3,(H,25,27)/t13-,14+,15-,19-/m0/s1
InChIKeyYHCKIECGODHDIP-YGTYGHESSA-N
MW480.51 g/mol
LogP1.76
Rot. Bonds8

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

[(3S,6S,7R,8R)-8-butyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (PubChem CID 11733538) has the molecular formula C23H32N2O9 and a molecular weight of 480.51 g/mol. Its IUPAC name is [(3S,6S,7R,8R)-8-butyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3S,6S,7R,8R)-8-butyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
PubChem CID11733538
Molecular FormulaC23H32N2O9
Molecular Weight480.51 g/mol
Exact Mass480.21
IUPAC Name[(3S,6S,7R,8R)-8-butyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
SMILESCCCC[C@H]1C(=O)OC[C@H](NC(=O)c2nccc(OC)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C23H32N2O9/c1-6-7-8-14-19(34-21(28)12(2)3)13(4)33-23(30)15(11-32-22(14)29)25-20(27)17-18(26)16(31-5)9-10-24-17/h9-10,12-15,19,26H,6-8,11H2,1-5H3,(H,25,27)/t13-,14+,15-,19-/m0/s1
InChIKeyYHCKIECGODHDIP-YGTYGHESSA-N
XLogP1.76
TPSA150.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,6S,7R,8R)-8-butyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
The IUPAC name of [(3S,6S,7R,8R)-8-butyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (CID 11733538) is [(3S,6S,7R,8R)-8-butyl-3-[(3-hydroxy-4-methoxypyridine-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-butyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
The canonical SMILES for [(3S,6S,7R,8R)-8-butyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is CCCC[C@H]1C(=O)OC[C@H](NC(=O)c2nccc(OC)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)C(C)C.
What is the InChIKey of [(3S,6S,7R,8R)-8-butyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
The InChIKey is YHCKIECGODHDIP-YGTYGHESSA-N. The full InChI is InChI=1S/C23H32N2O9/c1-6-7-8-14-19(34-21(28)12(2)3)13(4)33-23(30)15(11-32-22(14)29)25-20(27)17-18(26)16(31-5)9-10-24-17/h9-10,12-15,19,26H,6-8,11H2,1-5H3,(H,25,27)/t13-,14+,15-,19-/m0/s1.
What are the key properties of [(3S,6S,7R,8R)-8-butyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
[(3S,6S,7R,8R)-8-butyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate has a molecular weight of 480.51 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S,7R,8R)-8-butyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is sourced from PubChem (CID 11733538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).