methyl 4-[[(Z)-hex-3-enoyl]amino]-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]butanoate

C23H28N2O6 — CID 58219006

IUPACmethyl 4-[[(Z)-hex-3-enoyl]amino]-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]butanoate
SMILESCC/C=C\CC(=O)NCCC(NC(=O)C1=CC(=O)C(C)(c2ccccc2)O1)C(=O)OC
InChIInChI=1S/C23H28N2O6/c1-4-5-7-12-20(27)24-14-13-17(22(29)30-3)25-21(28)18-15-19(26)23(2,31-18)16-10-8-6-9-11-16/h5-11,15,17H,4,12-14H2,1-3H3,(H,24,27)(H,25,28)/b7-5-
InChIKeyCIYLNFCJWSGFLI-ALCCZGGFSA-N
MW428.49 g/mol
LogP1.91
Rot. Bonds10

About methyl 4-[[(Z)-hex-3-enoyl]amino]-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]butanoate

methyl 4-[[(Z)-hex-3-enoyl]amino]-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]butanoate (PubChem CID 58219006) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is methyl 4-[[(Z)-hex-3-enoyl]amino]-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[(Z)-hex-3-enoyl]amino]-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]butanoate
PubChem CID58219006
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Namemethyl 4-[[(Z)-hex-3-enoyl]amino]-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]butanoate
SMILESCC/C=C\CC(=O)NCCC(NC(=O)C1=CC(=O)C(C)(c2ccccc2)O1)C(=O)OC
InChIInChI=1S/C23H28N2O6/c1-4-5-7-12-20(27)24-14-13-17(22(29)30-3)25-21(28)18-15-19(26)23(2,31-18)16-10-8-6-9-11-16/h5-11,15,17H,4,12-14H2,1-3H3,(H,24,27)(H,25,28)/b7-5-
InChIKeyCIYLNFCJWSGFLI-ALCCZGGFSA-N
XLogP1.91
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[(Z)-hex-3-enoyl]amino]-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
CID 46891122
N-[[4-[4-(4-methoxy-5-oxo-cyclohepta-1,3,6-trien-1-yl)phenyl]-5-oxo-2H-furan-2-yl]methyl]acetamide
CID 476912
methyl (2S)-4-fluoro-4-methyl-2-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]pentanoate
CID 12167159
Ethyl 2-(2-methoxy-2,2-diphenylacetylamino)-propionate
CID 12064340
2-Heptenoic acid, (E,4S)-4-((R)-[2-methoxy-2-(trifluoromethyl)-2-phenyl]acetamido)-6-methyl-, methyl ester
CID 5375136
2-Hexenoic acid, (E,4S)-4-[(R)-[2-methoxy-2-(trifluoromethyl)-2-phenyl]acetamido]-5-methyl-, methyl ester
CID 5375142
2-Pentenoic acid, (E,4S)-4-[((R)-alpha-methoxy-alpha-trifluoromethyl-alpha-phenylacetyl)amino]-, ethyl ester
CID 5375149
2-Pentenoic acid, (E,4S)-4-[((R)-alpha-methoxy-alpha-trifluoromethylphenylacetyl)amino]-5-phenyl-, ethyl ester
CID 5375170
Ethyl (2E)-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]-2-pentenoate
CID 13598110
dimethyl (2S)-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]pentanedioate
CID 46919208
2-Heptenoic acid, (E,4S)-4-[(S)-[2-methoxy-2-(trifluoromethyl)-2-phenyl]acetamido]-6-methyl-, methyl ester
CID 91730313
2-Hexenoic acid, (E,4S)-4-((S)-[2-methoxy-2-(trifluoromethyl)-2-phenyl]acetamido)-5-methyl-, methyl ester
CID 91730330

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(Z)-hex-3-enoyl]amino]-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]butanoate?
The IUPAC name of methyl 4-[[(Z)-hex-3-enoyl]amino]-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]butanoate (CID 58219006) is methyl 4-[[(Z)-hex-3-enoyl]amino]-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]butanoate.
What is the SMILES notation for methyl 4-[[(Z)-hex-3-enoyl]amino]-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]butanoate?
The canonical SMILES for methyl 4-[[(Z)-hex-3-enoyl]amino]-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]butanoate is CC/C=C\CC(=O)NCCC(NC(=O)C1=CC(=O)C(C)(c2ccccc2)O1)C(=O)OC.
What is the InChIKey of methyl 4-[[(Z)-hex-3-enoyl]amino]-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]butanoate?
The InChIKey is CIYLNFCJWSGFLI-ALCCZGGFSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-4-5-7-12-20(27)24-14-13-17(22(29)30-3)25-21(28)18-15-19(26)23(2,31-18)16-10-8-6-9-11-16/h5-11,15,17H,4,12-14H2,1-3H3,(H,24,27)(H,25,28)/b7-5-.
What are the key properties of methyl 4-[[(Z)-hex-3-enoyl]amino]-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]butanoate?
methyl 4-[[(Z)-hex-3-enoyl]amino]-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]butanoate has a molecular weight of 428.49 g/mol, XLogP of 1.91, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(Z)-hex-3-enoyl]amino]-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]butanoate is sourced from PubChem (CID 58219006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).