ethyl (E)-7-amino-7-oxo-4-[[2-(2-phenylethyl)benzoyl]amino]hept-2-enoate

C24H28N2O4 — CID 20595667

IUPACethyl (E)-7-amino-7-oxo-4-[[2-(2-phenylethyl)benzoyl]amino]hept-2-enoate
SMILESCCOC(=O)/C=C/C(CCC(N)=O)NC(=O)c1ccccc1CCc1ccccc1
InChIInChI=1S/C24H28N2O4/c1-2-30-23(28)17-15-20(14-16-22(25)27)26-24(29)21-11-7-6-10-19(21)13-12-18-8-4-3-5-9-18/h3-11,15,17,20H,2,12-14,16H2,1H3,(H2,25,27)(H,26,29)/b17-15+
InChIKeyKTIKKILJUHELGJ-BMRADRMJSA-N
MW408.50 g/mol
LogP2.95
Rot. Bonds11

About ethyl (E)-7-amino-7-oxo-4-[[2-(2-phenylethyl)benzoyl]amino]hept-2-enoate

ethyl (E)-7-amino-7-oxo-4-[[2-(2-phenylethyl)benzoyl]amino]hept-2-enoate (PubChem CID 20595667) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is ethyl (E)-7-amino-7-oxo-4-[[2-(2-phenylethyl)benzoyl]amino]hept-2-enoate.

Molecular Properties

Compound Nameethyl (E)-7-amino-7-oxo-4-[[2-(2-phenylethyl)benzoyl]amino]hept-2-enoate
PubChem CID20595667
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Nameethyl (E)-7-amino-7-oxo-4-[[2-(2-phenylethyl)benzoyl]amino]hept-2-enoate
SMILESCCOC(=O)/C=C/C(CCC(N)=O)NC(=O)c1ccccc1CCc1ccccc1
InChIInChI=1S/C24H28N2O4/c1-2-30-23(28)17-15-20(14-16-22(25)27)26-24(29)21-11-7-6-10-19(21)13-12-18-8-4-3-5-9-18/h3-11,15,17,20H,2,12-14,16H2,1H3,(H2,25,27)(H,26,29)/b17-15+
InChIKeyKTIKKILJUHELGJ-BMRADRMJSA-N
XLogP2.95
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-7-amino-7-oxo-4-[[2-(2-phenylethyl)benzoyl]amino]hept-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 59086113
ethyl (E,4R)-7-amino-7-oxo-4-[[(2R)-3-phenyl-2-[[5-(3,3,3-trifluoropropyl)-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate
CID 10165610
ethyl (E,4S)-7-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxohept-2-enoate
CID 102023904
ethyl (E)-7-amino-4-[[2-[[3,3-dimethyl-2-(thiophene-2-carbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 22977000
ethyl (E,4S)-7-amino-4-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
CID 16724135
ethyl (E,4R)-7-amino-4-[[(2R)-2-[(5-naphthalen-1-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 10281349
ethyl 4-[[2-(3-acetamido-2-oxo-1-pyridinyl)-3-phenylpropanoyl]amino]-7-amino-7-oxohept-2-enoate
CID 78412240
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 6478282
ethyl (E)-7-amino-4-[[2-[[4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 22977005
ethyl (E)-7-amino-4-[[2-[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 20769097
ethyl (E,4S)-7-amino-4-[[(2R,5S)-2-benzyl-5-(benzylsulfanylcarbonylamino)-7-methyl-4-oxooctanoyl]amino]-7-oxohept-2-enoate
CID 6478626
ethyl (E,4R)-7-amino-7-oxo-4-[[(2R)-3-phenyl-2-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate
CID 10188564

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-7-amino-7-oxo-4-[[2-(2-phenylethyl)benzoyl]amino]hept-2-enoate?
The IUPAC name of ethyl (E)-7-amino-7-oxo-4-[[2-(2-phenylethyl)benzoyl]amino]hept-2-enoate (CID 20595667) is ethyl (E)-7-amino-7-oxo-4-[[2-(2-phenylethyl)benzoyl]amino]hept-2-enoate.
What is the SMILES notation for ethyl (E)-7-amino-7-oxo-4-[[2-(2-phenylethyl)benzoyl]amino]hept-2-enoate?
The canonical SMILES for ethyl (E)-7-amino-7-oxo-4-[[2-(2-phenylethyl)benzoyl]amino]hept-2-enoate is CCOC(=O)/C=C/C(CCC(N)=O)NC(=O)c1ccccc1CCc1ccccc1.
What is the InChIKey of ethyl (E)-7-amino-7-oxo-4-[[2-(2-phenylethyl)benzoyl]amino]hept-2-enoate?
The InChIKey is KTIKKILJUHELGJ-BMRADRMJSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-2-30-23(28)17-15-20(14-16-22(25)27)26-24(29)21-11-7-6-10-19(21)13-12-18-8-4-3-5-9-18/h3-11,15,17,20H,2,12-14,16H2,1H3,(H2,25,27)(H,26,29)/b17-15+.
What are the key properties of ethyl (E)-7-amino-7-oxo-4-[[2-(2-phenylethyl)benzoyl]amino]hept-2-enoate?
ethyl (E)-7-amino-7-oxo-4-[[2-(2-phenylethyl)benzoyl]amino]hept-2-enoate has a molecular weight of 408.50 g/mol, XLogP of 2.95, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-7-amino-7-oxo-4-[[2-(2-phenylethyl)benzoyl]amino]hept-2-enoate is sourced from PubChem (CID 20595667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).