[2-[[(E,4S)-7-amino-1-ethoxy-1,7-dioxohept-2-en-4-yl]carbamoyl]phenyl]methyl benzoate

C24H26N2O6 — CID 5271086

IUPAC[2-[[(E,4S)-7-amino-1-ethoxy-1,7-dioxohept-2-en-4-yl]carbamoyl]phenyl]methyl benzoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)c1ccccc1COC(=O)c1ccccc1
InChIInChI=1S/C24H26N2O6/c1-2-31-22(28)15-13-19(12-14-21(25)27)26-23(29)20-11-7-6-10-18(20)16-32-24(30)17-8-4-3-5-9-17/h3-11,13,15,19H,2,12,14,16H2,1H3,(H2,25,27)(H,26,29)/b15-13+/t19-/m0/s1
InChIKeyUSWZKNNLJWVUBV-LLLGYDHXSA-N
MW438.48 g/mol
LogP2.53
Rot. Bonds11

About [2-[[(E,4S)-7-amino-1-ethoxy-1,7-dioxohept-2-en-4-yl]carbamoyl]phenyl]methyl benzoate

[2-[[(E,4S)-7-amino-1-ethoxy-1,7-dioxohept-2-en-4-yl]carbamoyl]phenyl]methyl benzoate (PubChem CID 5271086) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is [2-[[(E,4S)-7-amino-1-ethoxy-1,7-dioxohept-2-en-4-yl]carbamoyl]phenyl]methyl benzoate.

Molecular Properties

Compound Name[2-[[(E,4S)-7-amino-1-ethoxy-1,7-dioxohept-2-en-4-yl]carbamoyl]phenyl]methyl benzoate
PubChem CID5271086
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Name[2-[[(E,4S)-7-amino-1-ethoxy-1,7-dioxohept-2-en-4-yl]carbamoyl]phenyl]methyl benzoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)c1ccccc1COC(=O)c1ccccc1
InChIInChI=1S/C24H26N2O6/c1-2-31-22(28)15-13-19(12-14-21(25)27)26-23(29)20-11-7-6-10-18(20)16-32-24(30)17-8-4-3-5-9-17/h3-11,13,15,19H,2,12,14,16H2,1H3,(H2,25,27)(H,26,29)/b15-13+/t19-/m0/s1
InChIKeyUSWZKNNLJWVUBV-LLLGYDHXSA-N
XLogP2.53
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[[(E,4S)-7-amino-1-ethoxy-1,7-dioxohept-2-en-4-yl]carbamoyl]phenyl]methyl benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[[(E,4S)-7-amino-1-ethoxy-1,7-dioxohept-2-en-4-yl]carbamoyl]phenyl]methyl benzoate?
The IUPAC name of [2-[[(E,4S)-7-amino-1-ethoxy-1,7-dioxohept-2-en-4-yl]carbamoyl]phenyl]methyl benzoate (CID 5271086) is [2-[[(E,4S)-7-amino-1-ethoxy-1,7-dioxohept-2-en-4-yl]carbamoyl]phenyl]methyl benzoate.
What is the SMILES notation for [2-[[(E,4S)-7-amino-1-ethoxy-1,7-dioxohept-2-en-4-yl]carbamoyl]phenyl]methyl benzoate?
The canonical SMILES for [2-[[(E,4S)-7-amino-1-ethoxy-1,7-dioxohept-2-en-4-yl]carbamoyl]phenyl]methyl benzoate is CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)c1ccccc1COC(=O)c1ccccc1.
What is the InChIKey of [2-[[(E,4S)-7-amino-1-ethoxy-1,7-dioxohept-2-en-4-yl]carbamoyl]phenyl]methyl benzoate?
The InChIKey is USWZKNNLJWVUBV-LLLGYDHXSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-2-31-22(28)15-13-19(12-14-21(25)27)26-23(29)20-11-7-6-10-18(20)16-32-24(30)17-8-4-3-5-9-17/h3-11,13,15,19H,2,12,14,16H2,1H3,(H2,25,27)(H,26,29)/b15-13+/t19-/m0/s1.
What are the key properties of [2-[[(E,4S)-7-amino-1-ethoxy-1,7-dioxohept-2-en-4-yl]carbamoyl]phenyl]methyl benzoate?
[2-[[(E,4S)-7-amino-1-ethoxy-1,7-dioxohept-2-en-4-yl]carbamoyl]phenyl]methyl benzoate has a molecular weight of 438.48 g/mol, XLogP of 2.53, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(E,4S)-7-amino-1-ethoxy-1,7-dioxohept-2-en-4-yl]carbamoyl]phenyl]methyl benzoate is sourced from PubChem (CID 5271086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).