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

C22H30N2O8 — CID 59040220

IUPAC[(3S,6S,7R,8R)-3-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
SMILESCC[C@H]1C(=O)OC[C@H](NC(=O)c2c(C)cc(C)[nH]c2=O)C(=O)O[C@@H](C)[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C22H30N2O8/c1-7-14-17(32-20(27)10(2)3)13(6)31-22(29)15(9-30-21(14)28)24-19(26)16-11(4)8-12(5)23-18(16)25/h8,10,13-15,17H,7,9H2,1-6H3,(H,23,25)(H,24,26)/t13-,14+,15-,17-/m0/s1
InChIKeyNYAKPKVWHAGDAE-IVSAIRAKSA-N
MW450.49 g/mol
LogP1.17
Rot. Bonds5

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

[(3S,6S,7R,8R)-3-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (PubChem CID 59040220) has the molecular formula C22H30N2O8 and a molecular weight of 450.49 g/mol. Its IUPAC name is [(3S,6S,7R,8R)-3-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3S,6S,7R,8R)-3-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
PubChem CID59040220
Molecular FormulaC22H30N2O8
Molecular Weight450.49 g/mol
Exact Mass450.20
IUPAC Name[(3S,6S,7R,8R)-3-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
SMILESCC[C@H]1C(=O)OC[C@H](NC(=O)c2c(C)cc(C)[nH]c2=O)C(=O)O[C@@H](C)[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C22H30N2O8/c1-7-14-17(32-20(27)10(2)3)13(6)31-22(29)15(9-30-21(14)28)24-19(26)16-11(4)8-12(5)23-18(16)25/h8,10,13-15,17H,7,9H2,1-6H3,(H,23,25)(H,24,26)/t13-,14+,15-,17-/m0/s1
InChIKeyNYAKPKVWHAGDAE-IVSAIRAKSA-N
XLogP1.17
TPSA140.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3S,6S,7R,8R)-3-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,6S,7R,8R)-3-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
The IUPAC name of [(3S,6S,7R,8R)-3-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (CID 59040220) is [(3S,6S,7R,8R)-3-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.
What is the SMILES notation for [(3S,6S,7R,8R)-3-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
The canonical SMILES for [(3S,6S,7R,8R)-3-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is CC[C@H]1C(=O)OC[C@H](NC(=O)c2c(C)cc(C)[nH]c2=O)C(=O)O[C@@H](C)[C@@H]1OC(=O)C(C)C.
What is the InChIKey of [(3S,6S,7R,8R)-3-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
The InChIKey is NYAKPKVWHAGDAE-IVSAIRAKSA-N. The full InChI is InChI=1S/C22H30N2O8/c1-7-14-17(32-20(27)10(2)3)13(6)31-22(29)15(9-30-21(14)28)24-19(26)16-11(4)8-12(5)23-18(16)25/h8,10,13-15,17H,7,9H2,1-6H3,(H,23,25)(H,24,26)/t13-,14+,15-,17-/m0/s1.
What are the key properties of [(3S,6S,7R,8R)-3-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
[(3S,6S,7R,8R)-3-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate has a molecular weight of 450.49 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S,7R,8R)-3-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is sourced from PubChem (CID 59040220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).