2-methyl-5-[[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]furan-3-carboxylic acid

C21H22N2O5 — CID 126796017

IUPAC2-methyl-5-[[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)C=Cc2ccc(N3CCCC3=O)cc2)cc1C(=O)O
InChIInChI=1S/C21H22N2O5/c1-14-18(21(26)27)12-17(28-14)13-22(2)19(24)10-7-15-5-8-16(9-6-15)23-11-3-4-20(23)25/h5-10,12H,3-4,11,13H2,1-2H3,(H,26,27)
InChIKeyHBTABJBDVHHILI-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.08
Rot. Bonds6

About 2-methyl-5-[[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]furan-3-carboxylic acid

2-methyl-5-[[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]furan-3-carboxylic acid (PubChem CID 126796017) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-methyl-5-[[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]furan-3-carboxylic acid
PubChem CID126796017
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name2-methyl-5-[[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)C=Cc2ccc(N3CCCC3=O)cc2)cc1C(=O)O
InChIInChI=1S/C21H22N2O5/c1-14-18(21(26)27)12-17(28-14)13-22(2)19(24)10-7-15-5-8-16(9-6-15)23-11-3-4-20(23)25/h5-10,12H,3-4,11,13H2,1-2H3,(H,26,27)
InChIKeyHBTABJBDVHHILI-UHFFFAOYSA-N
XLogP3.08
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222562
(E)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 134011628
(E)-N-(2-hydroxy-2-methylpropyl)-N-methyl-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 111543256
2-methyl-3-[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]propanoic acid
CID 126786563
5-[[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 126786926
(E)-N-methyl-N-[2-(2-methylphenoxy)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 41464447
(E)-3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
CID 18923208
2-methyl-5-[[methyl-[(3R)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]furan-3-carboxylic acid
CID 125150129
4-[(E)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-1-enyl]benzoic acid
CID 7571772
N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 76870512
(E)-N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 60586113
2-methyl-5-[[methyl-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]methyl]furan-3-carboxylic acid
CID 119222801

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]furan-3-carboxylic acid (CID 126796017) is 2-methyl-5-[[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]furan-3-carboxylic acid is Cc1oc(CN(C)C(=O)C=Cc2ccc(N3CCCC3=O)cc2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]furan-3-carboxylic acid?
The InChIKey is HBTABJBDVHHILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-14-18(21(26)27)12-17(28-14)13-22(2)19(24)10-7-15-5-8-16(9-6-15)23-11-3-4-20(23)25/h5-10,12H,3-4,11,13H2,1-2H3,(H,26,27).
What are the key properties of 2-methyl-5-[[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]furan-3-carboxylic acid?
2-methyl-5-[[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]furan-3-carboxylic acid has a molecular weight of 382.42 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 126796017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).