diethyl 2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]propanedioate

C20H24N2O5 — CID 55909518

IUPACdiethyl 2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]propanedioate
SMILESCCOC(=O)C(NC(=O)CCc1ccc(-c2ccccc2)[nH]1)C(=O)OCC
InChIInChI=1S/C20H24N2O5/c1-3-26-19(24)18(20(25)27-4-2)22-17(23)13-11-15-10-12-16(21-15)14-8-6-5-7-9-14/h5-10,12,18,21H,3-4,11,13H2,1-2H3,(H,22,23)
InChIKeyGYVWHFSPPYSESQ-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.23
Rot. Bonds9

About diethyl 2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]propanedioate

diethyl 2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]propanedioate (PubChem CID 55909518) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is diethyl 2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]propanedioate
PubChem CID55909518
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Namediethyl 2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]propanedioate
SMILESCCOC(=O)C(NC(=O)CCc1ccc(-c2ccccc2)[nH]1)C(=O)OCC
InChIInChI=1S/C20H24N2O5/c1-3-26-19(24)18(20(25)27-4-2)22-17(23)13-11-15-10-12-16(21-15)14-8-6-5-7-9-14/h5-10,12,18,21H,3-4,11,13H2,1-2H3,(H,22,23)
InChIKeyGYVWHFSPPYSESQ-UHFFFAOYSA-N
XLogP2.23
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]butanoic acid
CID 120702245
ethyl 2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]-1,3-thiazole-4-carboxylate
CID 55985130
diethyl 2-[3-(6-chloro-1H-indol-2-yl)propanoylamino]propanedioate
CID 53408152
3-[ethyl-[3-(5-phenyl-1H-pyrrol-2-yl)propanoyl]amino]propanoic acid
CID 119191067
diethyl 2-(butanoylamino)propanedioate
CID 13130446
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(5-phenyl-1H-pyrrol-2-yl)propanamide
CID 55914654
2-(oxan-3-yl)-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]acetic acid
CID 120549036
3-ethoxy-3-oxo-2-(3-phenylpropanoylamino)propane-1-sulfonic acid
CID 174658350
N-ethyl-1-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]cyclohexane-1-carboxamide
CID 55968820
diethyl 2-[(2-phenylphenyl)carbamoylamino]propanedioate
CID 3756272
ethyl 3-(3-nitrophenyl)-2-(3-phenylpropanoylamino)propanoate
CID 70017496
diethyl 2-[(3-ethoxy-3-oxopropanoyl)amino]propanedioate
CID 568364

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]propanedioate?
The IUPAC name of diethyl 2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]propanedioate (CID 55909518) is diethyl 2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]propanedioate.
What is the SMILES notation for diethyl 2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]propanedioate?
The canonical SMILES for diethyl 2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]propanedioate is CCOC(=O)C(NC(=O)CCc1ccc(-c2ccccc2)[nH]1)C(=O)OCC.
What is the InChIKey of diethyl 2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]propanedioate?
The InChIKey is GYVWHFSPPYSESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-3-26-19(24)18(20(25)27-4-2)22-17(23)13-11-15-10-12-16(21-15)14-8-6-5-7-9-14/h5-10,12,18,21H,3-4,11,13H2,1-2H3,(H,22,23).
What are the key properties of diethyl 2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]propanedioate?
diethyl 2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]propanedioate has a molecular weight of 372.42 g/mol, XLogP of 2.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]propanedioate is sourced from PubChem (CID 55909518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).