methyl (2E,4E)-5-[(2R,5S)-6-[[(2-cyanoacetyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylhepta-2,4,6-trienoate;2-methylpropane

C22H34N2O8 — CID 176556176

IUPACmethyl (2E,4E)-5-[(2R,5S)-6-[[(2-cyanoacetyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylhepta-2,4,6-trienoate;2-methylpropane
SMILESC=C/C(=C\C=C(/C)C(=O)OC)O[C@H]1OC(CNC(=O)CC#N)[C@@H](O)C(O)C1O.CC(C)C
InChIInChI=1S/C18H24N2O8.C4H10/c1-4-11(6-5-10(2)17(25)26-3)27-18-16(24)15(23)14(22)12(28-18)9-20-13(21)7-8-19;1-4(2)3/h4-6,12,14-16,18,22-24H,1,7,9H2,2-3H3,(H,20,21);4H,1-3H3/b10-5+,11-6+;/t12?,14-,15?,16?,18+;/m1./s1
InChIKeyFICZTUTYPDKKTM-AQUDZAOUSA-N
MW454.52 g/mol
LogP0.69
Rot. Bonds8

About methyl (2E,4E)-5-[(2R,5S)-6-[[(2-cyanoacetyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylhepta-2,4,6-trienoate;2-methylpropane

methyl (2E,4E)-5-[(2R,5S)-6-[[(2-cyanoacetyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylhepta-2,4,6-trienoate;2-methylpropane (PubChem CID 176556176) has the molecular formula C22H34N2O8 and a molecular weight of 454.52 g/mol. Its IUPAC name is methyl (2E,4E)-5-[(2R,5S)-6-[[(2-cyanoacetyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylhepta-2,4,6-trienoate;2-methylpropane.

Molecular Properties

Compound Namemethyl (2E,4E)-5-[(2R,5S)-6-[[(2-cyanoacetyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylhepta-2,4,6-trienoate;2-methylpropane
PubChem CID176556176
Molecular FormulaC22H34N2O8
Molecular Weight454.52 g/mol
Exact Mass454.23
IUPAC Namemethyl (2E,4E)-5-[(2R,5S)-6-[[(2-cyanoacetyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylhepta-2,4,6-trienoate;2-methylpropane
SMILESC=C/C(=C\C=C(/C)C(=O)OC)O[C@H]1OC(CNC(=O)CC#N)[C@@H](O)C(O)C1O.CC(C)C
InChIInChI=1S/C18H24N2O8.C4H10/c1-4-11(6-5-10(2)17(25)26-3)27-18-16(24)15(23)14(22)12(28-18)9-20-13(21)7-8-19;1-4(2)3/h4-6,12,14-16,18,22-24H,1,7,9H2,2-3H3,(H,20,21);4H,1-3H3/b10-5+,11-6+;/t12?,14-,15?,16?,18+;/m1./s1
InChIKeyFICZTUTYPDKKTM-AQUDZAOUSA-N
XLogP0.69
TPSA158.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2E,4E)-5-[(2R,5S)-6-[[(2-cyanoacetyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylhepta-2,4,6-trienoate;2-methylpropane with MolForge

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Related Compounds

N-[[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]but-3-ynamide
CID 159135871
N-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanamide
CID 11708716
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropanoyloxy)oxan-2-yl]methyl (E)-2-methylbut-2-enoate
CID 162971345
2,2-dimethyl-N-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]propanamide
CID 11616084
2-[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid
CID 176556373
(4S)-4-[[(2S)-3-methyl-2-(pentanoylamino)butanoyl]amino]-5-oxo-N-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]hexanamide
CID 146393868
[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylpropanoate
CID 58429895
methyl (2E)-2,5-dimethylhexa-2,4-dienoate
CID 12700317
methyl (2E,4E)-2,5-dimethylhepta-2,4,6-trienoate
CID 87948961
methyl 5-ethenyl-2,6,7-trimethyl-9-oxodeca-2,4-dienoate
CID 123217834
3-(3,4-dimethoxyphenyl)-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]prop-2-enamide
CID 123273578
[(2S)-2-(3-methylbutanoyloxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3-methylbutanoylamino)methyl]oxan-2-yl]oxypropyl] 3-methylbutanoate
CID 102456604

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-5-[(2R,5S)-6-[[(2-cyanoacetyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylhepta-2,4,6-trienoate;2-methylpropane?
The IUPAC name of methyl (2E,4E)-5-[(2R,5S)-6-[[(2-cyanoacetyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylhepta-2,4,6-trienoate;2-methylpropane (CID 176556176) is methyl (2E,4E)-5-[(2R,5S)-6-[[(2-cyanoacetyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylhepta-2,4,6-trienoate;2-methylpropane.
What is the SMILES notation for methyl (2E,4E)-5-[(2R,5S)-6-[[(2-cyanoacetyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylhepta-2,4,6-trienoate;2-methylpropane?
The canonical SMILES for methyl (2E,4E)-5-[(2R,5S)-6-[[(2-cyanoacetyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylhepta-2,4,6-trienoate;2-methylpropane is C=C/C(=C\C=C(/C)C(=O)OC)O[C@H]1OC(CNC(=O)CC#N)[C@@H](O)C(O)C1O.CC(C)C.
What is the InChIKey of methyl (2E,4E)-5-[(2R,5S)-6-[[(2-cyanoacetyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylhepta-2,4,6-trienoate;2-methylpropane?
The InChIKey is FICZTUTYPDKKTM-AQUDZAOUSA-N. The full InChI is InChI=1S/C18H24N2O8.C4H10/c1-4-11(6-5-10(2)17(25)26-3)27-18-16(24)15(23)14(22)12(28-18)9-20-13(21)7-8-19;1-4(2)3/h4-6,12,14-16,18,22-24H,1,7,9H2,2-3H3,(H,20,21);4H,1-3H3/b10-5+,11-6+;/t12?,14-,15?,16?,18+;/m1./s1.
What are the key properties of methyl (2E,4E)-5-[(2R,5S)-6-[[(2-cyanoacetyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylhepta-2,4,6-trienoate;2-methylpropane?
methyl (2E,4E)-5-[(2R,5S)-6-[[(2-cyanoacetyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylhepta-2,4,6-trienoate;2-methylpropane has a molecular weight of 454.52 g/mol, XLogP of 0.69, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-5-[(2R,5S)-6-[[(2-cyanoacetyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylhepta-2,4,6-trienoate;2-methylpropane is sourced from PubChem (CID 176556176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).