ethyl 4-[(2S)-2-[(2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoyl]oxy-1-(4-ethoxycarbonylphenyl)propyl]benzoate

C34H40N2O10 — CID 137426469

IUPACethyl 4-[(2S)-2-[(2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoyl]oxy-1-(4-ethoxycarbonylphenyl)propyl]benzoate
SMILESC=N/C(C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(c1ccc(C(=O)OCC)cc1)c1ccc(C(=O)OCC)cc1)=C(OC(C)=O)\C(=C/C)OC
InChIInChI=1S/C34H40N2O10/c1-9-27(42-8)30(46-22(6)37)29(35-7)31(38)36-20(4)32(39)45-21(5)28(23-12-16-25(17-13-23)33(40)43-10-2)24-14-18-26(19-15-24)34(41)44-11-3/h9,12-21,28H,7,10-11H2,1-6,8H3,(H,36,38)/b27-9+,30-29+/t20-,21-/m0/s1
InChIKeyIRZDSPUQROJNAA-SRJJTRFMSA-N
MW636.70 g/mol
LogP4.63
Rot. Bonds15

About ethyl 4-[(2S)-2-[(2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoyl]oxy-1-(4-ethoxycarbonylphenyl)propyl]benzoate

ethyl 4-[(2S)-2-[(2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoyl]oxy-1-(4-ethoxycarbonylphenyl)propyl]benzoate (PubChem CID 137426469) has the molecular formula C34H40N2O10 and a molecular weight of 636.70 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-[(2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoyl]oxy-1-(4-ethoxycarbonylphenyl)propyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2S)-2-[(2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoyl]oxy-1-(4-ethoxycarbonylphenyl)propyl]benzoate
PubChem CID137426469
Molecular FormulaC34H40N2O10
Molecular Weight636.70 g/mol
Exact Mass636.27
IUPAC Nameethyl 4-[(2S)-2-[(2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoyl]oxy-1-(4-ethoxycarbonylphenyl)propyl]benzoate
SMILESC=N/C(C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(c1ccc(C(=O)OCC)cc1)c1ccc(C(=O)OCC)cc1)=C(OC(C)=O)\C(=C/C)OC
InChIInChI=1S/C34H40N2O10/c1-9-27(42-8)30(46-22(6)37)29(35-7)31(38)36-20(4)32(39)45-21(5)28(23-12-16-25(17-13-23)33(40)43-10-2)24-14-18-26(19-15-24)34(41)44-11-3/h9,12-21,28H,7,10-11H2,1-6,8H3,(H,36,38)/b27-9+,30-29+/t20-,21-/m0/s1
InChIKeyIRZDSPUQROJNAA-SRJJTRFMSA-N
XLogP4.63
TPSA155.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.70
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl 4-[(2S)-2-[(2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoyl]oxy-1-(4-ethoxycarbonylphenyl)propyl]benzoate with MolForge

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Related Compounds

[(2E,4E)-4-methoxy-2-(methylideneamino)-1-[[(2S)-1-[(2R,3R)-3-(2-methylphenyl)butan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-oxohexa-2,4-dien-3-yl] 2-methylpropanoate
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ethyl 4-[(Z)-but-2-en-2-yl]benzoate
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ethyl 4-[1-[4-(trifluoromethyl)phenyl]ethylsulfamoyl]benzoate
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ethyl 4-[3-ethoxy-1-(methylamino)-3-oxopropyl]benzoate
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ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-[(2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoyl]oxy-1-(4-ethoxycarbonylphenyl)propyl]benzoate?
The IUPAC name of ethyl 4-[(2S)-2-[(2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoyl]oxy-1-(4-ethoxycarbonylphenyl)propyl]benzoate (CID 137426469) is ethyl 4-[(2S)-2-[(2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoyl]oxy-1-(4-ethoxycarbonylphenyl)propyl]benzoate.
What is the SMILES notation for ethyl 4-[(2S)-2-[(2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoyl]oxy-1-(4-ethoxycarbonylphenyl)propyl]benzoate?
The canonical SMILES for ethyl 4-[(2S)-2-[(2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoyl]oxy-1-(4-ethoxycarbonylphenyl)propyl]benzoate is C=N/C(C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(c1ccc(C(=O)OCC)cc1)c1ccc(C(=O)OCC)cc1)=C(OC(C)=O)\C(=C/C)OC.
What is the InChIKey of ethyl 4-[(2S)-2-[(2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoyl]oxy-1-(4-ethoxycarbonylphenyl)propyl]benzoate?
The InChIKey is IRZDSPUQROJNAA-SRJJTRFMSA-N. The full InChI is InChI=1S/C34H40N2O10/c1-9-27(42-8)30(46-22(6)37)29(35-7)31(38)36-20(4)32(39)45-21(5)28(23-12-16-25(17-13-23)33(40)43-10-2)24-14-18-26(19-15-24)34(41)44-11-3/h9,12-21,28H,7,10-11H2,1-6,8H3,(H,36,38)/b27-9+,30-29+/t20-,21-/m0/s1.
What are the key properties of ethyl 4-[(2S)-2-[(2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoyl]oxy-1-(4-ethoxycarbonylphenyl)propyl]benzoate?
ethyl 4-[(2S)-2-[(2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoyl]oxy-1-(4-ethoxycarbonylphenyl)propyl]benzoate has a molecular weight of 636.70 g/mol, XLogP of 4.63, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-2-[(2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoyl]oxy-1-(4-ethoxycarbonylphenyl)propyl]benzoate is sourced from PubChem (CID 137426469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).