[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 4-chlorobutanoate

C25H33ClN2O9 — CID 20636708

IUPAC[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 4-chlorobutanoate
SMILESCCC1C(=O)OCC(NC(=O)c2nccc(C)c2OC(=O)CCCCl)C(=O)OC(C)C1OC(=O)C(C)C
InChIInChI=1S/C25H33ClN2O9/c1-6-16-21(37-23(31)13(2)3)15(5)35-25(33)17(12-34-24(16)32)28-22(30)19-20(14(4)9-11-27-19)36-18(29)8-7-10-26/h9,11,13,15-17,21H,6-8,10,12H2,1-5H3,(H,28,30)
InChIKeySBCKSOYUXFRRFT-UHFFFAOYSA-N
MW541.00 g/mol
LogP2.50
Rot. Bonds9

About [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 4-chlorobutanoate

[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 4-chlorobutanoate (PubChem CID 20636708) has the molecular formula C25H33ClN2O9 and a molecular weight of 541.00 g/mol. Its IUPAC name is [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 4-chlorobutanoate.

Molecular Properties

Compound Name[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 4-chlorobutanoate
PubChem CID20636708
Molecular FormulaC25H33ClN2O9
Molecular Weight541.00 g/mol
Exact Mass540.19
IUPAC Name[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 4-chlorobutanoate
SMILESCCC1C(=O)OCC(NC(=O)c2nccc(C)c2OC(=O)CCCCl)C(=O)OC(C)C1OC(=O)C(C)C
InChIInChI=1S/C25H33ClN2O9/c1-6-16-21(37-23(31)13(2)3)15(5)35-25(33)17(12-34-24(16)32)28-22(30)19-20(14(4)9-11-27-19)36-18(29)8-7-10-26/h9,11,13,15-17,21H,6-8,10,12H2,1-5H3,(H,28,30)
InChIKeySBCKSOYUXFRRFT-UHFFFAOYSA-N
XLogP2.50
TPSA147.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.00
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 4-chlorobutanoate with MolForge

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Related Compounds

[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] butanoate
CID 20636677
[(3S,6S,7R,8R)-3-[[3-(3-cyclopropylpropanoyloxy)-4-methylpyridine-2-carbonyl]amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 59036861
[3-[[3-(2-bromopropanoyloxy)-4-methylpyridine-2-carbonyl]amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 20636700
[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 2-ethylhexanoate
CID 20636652
[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] cyclohexanecarboxylate
CID 20636679
[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 4-propylbenzoate
CID 20636672
[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 2,5-dichloropyridine-3-carboxylate
CID 20636647
[2-[[7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] pent-4-enoate
CID 18681770
[(3S,6S,7R,8R)-8-benzyl-3-[[4-methoxy-3-(2-phenylacetyl)oxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 59653333
[8-benzyl-3-[[3-(ethoxycarbonyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 20761379
[(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
[8-benzyl-3-[[4-methoxy-3-(3-methoxypropanoyloxymethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 20761399

Frequently Asked Questions

What is the IUPAC name of [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 4-chlorobutanoate?
The IUPAC name of [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 4-chlorobutanoate (CID 20636708) is [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 4-chlorobutanoate.
What is the SMILES notation for [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 4-chlorobutanoate?
The canonical SMILES for [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 4-chlorobutanoate is CCC1C(=O)OCC(NC(=O)c2nccc(C)c2OC(=O)CCCCl)C(=O)OC(C)C1OC(=O)C(C)C.
What is the InChIKey of [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 4-chlorobutanoate?
The InChIKey is SBCKSOYUXFRRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O9/c1-6-16-21(37-23(31)13(2)3)15(5)35-25(33)17(12-34-24(16)32)28-22(30)19-20(14(4)9-11-27-19)36-18(29)8-7-10-26/h9,11,13,15-17,21H,6-8,10,12H2,1-5H3,(H,28,30).
What are the key properties of [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 4-chlorobutanoate?
[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 4-chlorobutanoate has a molecular weight of 541.00 g/mol, XLogP of 2.50, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 4-chlorobutanoate is sourced from PubChem (CID 20636708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).