ethyl (E,6S)-6-acetamido-8-[6-methyl-1-(6-methyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-7-oxooct-2-enoate

C26H38N2O6 — CID 158302307

IUPACethyl (E,6S)-6-acetamido-8-[6-methyl-1-(6-methyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-7-oxooct-2-enoate
SMILESCCOC(=O)/C=C/CC[C@H](NC(C)=O)C(=O)Cc1ccc(C)n(CC(=O)CCCC(C)C)c1=O
InChIInChI=1S/C26H38N2O6/c1-6-34-25(32)13-8-7-12-23(27-20(5)29)24(31)16-21-15-14-19(4)28(26(21)33)17-22(30)11-9-10-18(2)3/h8,13-15,18,23H,6-7,9-12,16-17H2,1-5H3,(H,27,29)/b13-8+/t23-/m0/s1
InChIKeyGMQIXTJVQWAMHL-NWMLYGLHSA-N
MW474.60 g/mol
LogP3.07
Rot. Bonds15

About ethyl (E,6S)-6-acetamido-8-[6-methyl-1-(6-methyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-7-oxooct-2-enoate

ethyl (E,6S)-6-acetamido-8-[6-methyl-1-(6-methyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-7-oxooct-2-enoate (PubChem CID 158302307) has the molecular formula C26H38N2O6 and a molecular weight of 474.60 g/mol. Its IUPAC name is ethyl (E,6S)-6-acetamido-8-[6-methyl-1-(6-methyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-7-oxooct-2-enoate.

Molecular Properties

Compound Nameethyl (E,6S)-6-acetamido-8-[6-methyl-1-(6-methyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-7-oxooct-2-enoate
PubChem CID158302307
Molecular FormulaC26H38N2O6
Molecular Weight474.60 g/mol
Exact Mass474.27
IUPAC Nameethyl (E,6S)-6-acetamido-8-[6-methyl-1-(6-methyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-7-oxooct-2-enoate
SMILESCCOC(=O)/C=C/CC[C@H](NC(C)=O)C(=O)Cc1ccc(C)n(CC(=O)CCCC(C)C)c1=O
InChIInChI=1S/C26H38N2O6/c1-6-34-25(32)13-8-7-12-23(27-20(5)29)24(31)16-21-15-14-19(4)28(26(21)33)17-22(30)11-9-10-18(2)3/h8,13-15,18,23H,6-7,9-12,16-17H2,1-5H3,(H,27,29)/b13-8+/t23-/m0/s1
InChIKeyGMQIXTJVQWAMHL-NWMLYGLHSA-N
XLogP3.07
TPSA111.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E,6S)-6-acetamido-8-[6-methyl-1-(6-methyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-7-oxooct-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (E,6S)-6-acetamido-8-[1-[(4S)-4-methoxycarbonyl-5-methyl-2-oxohexyl]-2-oxo-3-pyridinyl]-7-oxooct-2-enoate
CID 159743470
methyl (2R)-2-[3-[3-[(E,3S)-3-acetamido-8-ethoxy-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]-2-oxopropyl]-4,4-dimethylpentanoate
CID 158977301
ethyl 13-methyltetradec-2-enoate
CID 71332881
4-[[(E,2S)-7-ethoxy-1-[[1-[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]amino]-4-oxobutanoic acid
CID 72948824
ethyl (E,6S)-6-acetamido-7-[[2-(2-methylpropylamino)-2-oxoethyl]-(2-oxo-1H-pyridin-3-yl)amino]-7-oxohept-2-enoate
CID 154495868
ethyl (E)-5-(2-oxo-1-pyridinyl)pent-2-enoate
CID 10104916
methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate
CID 157232924
4-[[(E)-1-[[1-[2-[butyl(ethyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-ethoxy-1,7-dioxohept-5-en-2-yl]amino]-4-oxobutanoic acid
CID 118237247
ethyl (E)-9-hydroxy-6-oxonon-2-enoate
CID 101401306
ethyl (E)-7-hydroxyoct-2-enoate
CID 5368922
ethyl (E)-3,7-dimethyloct-2-enoate
CID 87604392
1-O-ethyl 10-O-methyl (E,6S,9R)-9-benzyl-7-oxo-6-(phenylmethoxycarbonylamino)dec-2-enedioate
CID 58435742

Frequently Asked Questions

What is the IUPAC name of ethyl (E,6S)-6-acetamido-8-[6-methyl-1-(6-methyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-7-oxooct-2-enoate?
The IUPAC name of ethyl (E,6S)-6-acetamido-8-[6-methyl-1-(6-methyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-7-oxooct-2-enoate (CID 158302307) is ethyl (E,6S)-6-acetamido-8-[6-methyl-1-(6-methyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-7-oxooct-2-enoate.
What is the SMILES notation for ethyl (E,6S)-6-acetamido-8-[6-methyl-1-(6-methyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-7-oxooct-2-enoate?
The canonical SMILES for ethyl (E,6S)-6-acetamido-8-[6-methyl-1-(6-methyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-7-oxooct-2-enoate is CCOC(=O)/C=C/CC[C@H](NC(C)=O)C(=O)Cc1ccc(C)n(CC(=O)CCCC(C)C)c1=O.
What is the InChIKey of ethyl (E,6S)-6-acetamido-8-[6-methyl-1-(6-methyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-7-oxooct-2-enoate?
The InChIKey is GMQIXTJVQWAMHL-NWMLYGLHSA-N. The full InChI is InChI=1S/C26H38N2O6/c1-6-34-25(32)13-8-7-12-23(27-20(5)29)24(31)16-21-15-14-19(4)28(26(21)33)17-22(30)11-9-10-18(2)3/h8,13-15,18,23H,6-7,9-12,16-17H2,1-5H3,(H,27,29)/b13-8+/t23-/m0/s1.
What are the key properties of ethyl (E,6S)-6-acetamido-8-[6-methyl-1-(6-methyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-7-oxooct-2-enoate?
ethyl (E,6S)-6-acetamido-8-[6-methyl-1-(6-methyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-7-oxooct-2-enoate has a molecular weight of 474.60 g/mol, XLogP of 3.07, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,6S)-6-acetamido-8-[6-methyl-1-(6-methyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-7-oxooct-2-enoate is sourced from PubChem (CID 158302307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).