methyl (2S)-2,6-bis[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]hexanoate

C35H44N2O10 — CID 20691749

IUPACmethyl (2S)-2,6-bis[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)/C=C/C=C/c1cc(OC)c(OC)c(OC)c1)NC(=O)/C=C/C=C/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C35H44N2O10/c1-41-27-20-24(21-28(42-2)33(27)45-5)14-8-10-17-31(38)36-19-13-12-16-26(35(40)47-7)37-32(39)18-11-9-15-25-22-29(43-3)34(46-6)30(23-25)44-4/h8-11,14-15,17-18,20-23,26H,12-13,16,19H2,1-7H3,(H,36,38)(H,37,39)/b14-8+,15-9+,17-10+,18-11+/t26-/m0/s1
InChIKeyJWICKYNCVQHAEH-ACJQGFSGSA-N
MW652.74 g/mol
LogP4.52
Rot. Bonds19

About methyl (2S)-2,6-bis[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]hexanoate

methyl (2S)-2,6-bis[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]hexanoate (PubChem CID 20691749) has the molecular formula C35H44N2O10 and a molecular weight of 652.74 g/mol. Its IUPAC name is methyl (2S)-2,6-bis[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2,6-bis[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]hexanoate
PubChem CID20691749
Molecular FormulaC35H44N2O10
Molecular Weight652.74 g/mol
Exact Mass652.30
IUPAC Namemethyl (2S)-2,6-bis[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)/C=C/C=C/c1cc(OC)c(OC)c(OC)c1)NC(=O)/C=C/C=C/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C35H44N2O10/c1-41-27-20-24(21-28(42-2)33(27)45-5)14-8-10-17-31(38)36-19-13-12-16-26(35(40)47-7)37-32(39)18-11-9-15-25-22-29(43-3)34(46-6)30(23-25)44-4/h8-11,14-15,17-18,20-23,26H,12-13,16,19H2,1-7H3,(H,36,38)(H,37,39)/b14-8+,15-9+,17-10+,18-11+/t26-/m0/s1
InChIKeyJWICKYNCVQHAEH-ACJQGFSGSA-N
XLogP4.52
TPSA139.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.74
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (2S)-2,6-bis[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]hexanoate with MolForge

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Related Compounds

methyl 2,5-bis[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pentanoate
CID 15957875
N-(3-hydroxypropyl)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienamide;nitric acid
CID 161089013
N-decyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75211078
N-(4-acetamidobutyl)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide
CID 57154622
N-(4-pyrrolidin-1-ylbutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75355316
(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoic acid
CID 15257506
methanesulfonate;triphenyl-[8-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]octyl]phosphanium
CID 139388717
methanesulfonate;triphenyl-[10-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]decyl]phosphanium
CID 139388728
5-methoxy-5-oxo-4-(5-phenylpenta-2,4-dienoylamino)pentanoic acid
CID 123498483
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-hexylprop-2-enamide
CID 19201355
5-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]-N-[4-[5-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoylamino]butyl]penta-2,4-dienamide
CID 54488772
(E)-N-(2-methylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7762009

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2,6-bis[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]hexanoate?
The IUPAC name of methyl (2S)-2,6-bis[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]hexanoate (CID 20691749) is methyl (2S)-2,6-bis[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]hexanoate.
What is the SMILES notation for methyl (2S)-2,6-bis[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]hexanoate?
The canonical SMILES for methyl (2S)-2,6-bis[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]hexanoate is COC(=O)[C@H](CCCCNC(=O)/C=C/C=C/c1cc(OC)c(OC)c(OC)c1)NC(=O)/C=C/C=C/c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of methyl (2S)-2,6-bis[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]hexanoate?
The InChIKey is JWICKYNCVQHAEH-ACJQGFSGSA-N. The full InChI is InChI=1S/C35H44N2O10/c1-41-27-20-24(21-28(42-2)33(27)45-5)14-8-10-17-31(38)36-19-13-12-16-26(35(40)47-7)37-32(39)18-11-9-15-25-22-29(43-3)34(46-6)30(23-25)44-4/h8-11,14-15,17-18,20-23,26H,12-13,16,19H2,1-7H3,(H,36,38)(H,37,39)/b14-8+,15-9+,17-10+,18-11+/t26-/m0/s1.
What are the key properties of methyl (2S)-2,6-bis[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]hexanoate?
methyl (2S)-2,6-bis[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]hexanoate has a molecular weight of 652.74 g/mol, XLogP of 4.52, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2,6-bis[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]hexanoate is sourced from PubChem (CID 20691749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).