methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1H-imidazol-5-yl)benzoyl]pyrrolidin-2-yl]propanoate

C26H28N4O3 — CID 59698600

IUPACmethyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1H-imidazol-5-yl)benzoyl]pyrrolidin-2-yl]propanoate
SMILES[H]/N=C(\C)c1cccc(CC(C(=O)OC)C2CCCN2C(=O)c2ccc(-c3cnc[nH]3)cc2)c1
InChIInChI=1S/C26H28N4O3/c1-17(27)21-6-3-5-18(13-21)14-22(26(32)33-2)24-7-4-12-30(24)25(31)20-10-8-19(9-11-20)23-15-28-16-29-23/h3,5-6,8-11,13,15-16,22,24,27H,4,7,12,14H2,1-2H3,(H,28,29)/b27-17+
InChIKeyWTPQDBHQTADHHU-WPWMEQJKSA-N
MW444.54 g/mol
LogP4.10
Rot. Bonds7

About methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1H-imidazol-5-yl)benzoyl]pyrrolidin-2-yl]propanoate

methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1H-imidazol-5-yl)benzoyl]pyrrolidin-2-yl]propanoate (PubChem CID 59698600) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1H-imidazol-5-yl)benzoyl]pyrrolidin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1H-imidazol-5-yl)benzoyl]pyrrolidin-2-yl]propanoate
PubChem CID59698600
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Namemethyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1H-imidazol-5-yl)benzoyl]pyrrolidin-2-yl]propanoate
SMILES[H]/N=C(\C)c1cccc(CC(C(=O)OC)C2CCCN2C(=O)c2ccc(-c3cnc[nH]3)cc2)c1
InChIInChI=1S/C26H28N4O3/c1-17(27)21-6-3-5-18(13-21)14-22(26(32)33-2)24-7-4-12-30(24)25(31)20-10-8-19(9-11-20)23-15-28-16-29-23/h3,5-6,8-11,13,15-16,22,24,27H,4,7,12,14H2,1-2H3,(H,28,29)/b27-17+
InChIKeyWTPQDBHQTADHHU-WPWMEQJKSA-N
XLogP4.10
TPSA99.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-ethanimidoylphenyl)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoic acid;methyl 3-(3-ethanimidoylphenyl)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoate
CID 91493570
methyl 3-(3-carbamimidoylphenyl)-2-[1-(4-pyridin-3-ylbenzoyl)pyrrolidin-2-yl]propanoate;bis(2,2,2-trifluoroacetic acid)
CID 87754743
methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate
CID 20708047
methyl 3-(3-carbamimidoylphenyl)-2-[1-(6-chloro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]propanoate;2,2,2-trifluoroacetic acid
CID 69253964
ethane;methoxymethane;1-methyl-3-prop-2-enylbenzene;3-[3-oxo-2-[1-[4-(2-oxo-1H-pyridin-4-yl)benzoyl]pyrrolidin-2-yl]propyl]benzenecarboximidamide
CID 142063225
methyl 2-[1-(4-phenylbenzoyl)pyrrolidin-2-yl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propanoate;2,2,2-trifluoroacetic acid
CID 69255332
[2-[1-(aminomethyl)cyclobutyl]piperidin-1-yl]-[4-(1H-imidazol-5-yl)phenyl]methanone
CID 167910047
methyl 3-(1-methylisoquinolin-7-yl)-2-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 3-(1-methylisoquinolin-7-yl)-2-[1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 2-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propanoate
CID 160927224
[4-(1H-imidazol-5-yl)phenyl]-[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 146137351
[2-(1-aminoethyl)piperidin-1-yl]-[3-(methoxymethyl)phenyl]methanone;hydrochloride
CID 119437516
methyl 3-(biphenylene-2-carbonylamino)-2-[(3-ethanimidoylphenyl)methyl]butanoate
CID 20708209
methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate
CID 59965608

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1H-imidazol-5-yl)benzoyl]pyrrolidin-2-yl]propanoate?
The IUPAC name of methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1H-imidazol-5-yl)benzoyl]pyrrolidin-2-yl]propanoate (CID 59698600) is methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1H-imidazol-5-yl)benzoyl]pyrrolidin-2-yl]propanoate.
What is the SMILES notation for methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1H-imidazol-5-yl)benzoyl]pyrrolidin-2-yl]propanoate?
The canonical SMILES for methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1H-imidazol-5-yl)benzoyl]pyrrolidin-2-yl]propanoate is [H]/N=C(\C)c1cccc(CC(C(=O)OC)C2CCCN2C(=O)c2ccc(-c3cnc[nH]3)cc2)c1.
What is the InChIKey of methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1H-imidazol-5-yl)benzoyl]pyrrolidin-2-yl]propanoate?
The InChIKey is WTPQDBHQTADHHU-WPWMEQJKSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-17(27)21-6-3-5-18(13-21)14-22(26(32)33-2)24-7-4-12-30(24)25(31)20-10-8-19(9-11-20)23-15-28-16-29-23/h3,5-6,8-11,13,15-16,22,24,27H,4,7,12,14H2,1-2H3,(H,28,29)/b27-17+.
What are the key properties of methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1H-imidazol-5-yl)benzoyl]pyrrolidin-2-yl]propanoate?
methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1H-imidazol-5-yl)benzoyl]pyrrolidin-2-yl]propanoate has a molecular weight of 444.54 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1H-imidazol-5-yl)benzoyl]pyrrolidin-2-yl]propanoate is sourced from PubChem (CID 59698600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).