2-[6-[[(E)-1-amino-2-carbamoyl-3-[(2-cyano-1-cyclopropylethyl)amino]prop-2-enylidene]amino]-3-oxo-1H-isoindol-2-yl]acetic acid

C20H22N6O4 — CID 137160790

IUPAC2-[6-[[(E)-1-amino-2-carbamoyl-3-[(2-cyano-1-cyclopropylethyl)amino]prop-2-enylidene]amino]-3-oxo-1H-isoindol-2-yl]acetic acid
SMILESN#CCC(N/C=C(C(N)=O)\C(N)=N\c1ccc2c(c1)CN(CC(=O)O)C2=O)C1CC1
InChIInChI=1S/C20H22N6O4/c21-6-5-16(11-1-2-11)24-8-15(19(23)29)18(22)25-13-3-4-14-12(7-13)9-26(20(14)30)10-17(27)28/h3-4,7-8,11,16,24H,1-2,5,9-10H2,(H2,22,25)(H2,23,29)(H,27,28)/b15-8+
InChIKeyZUDJIZJEGOMHFE-OVCLIPMQSA-N
MW410.43 g/mol
LogP0.37
Rot. Bonds9

About 2-[6-[[(E)-1-amino-2-carbamoyl-3-[(2-cyano-1-cyclopropylethyl)amino]prop-2-enylidene]amino]-3-oxo-1H-isoindol-2-yl]acetic acid

2-[6-[[(E)-1-amino-2-carbamoyl-3-[(2-cyano-1-cyclopropylethyl)amino]prop-2-enylidene]amino]-3-oxo-1H-isoindol-2-yl]acetic acid (PubChem CID 137160790) has the molecular formula C20H22N6O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-[6-[[(E)-1-amino-2-carbamoyl-3-[(2-cyano-1-cyclopropylethyl)amino]prop-2-enylidene]amino]-3-oxo-1H-isoindol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[(E)-1-amino-2-carbamoyl-3-[(2-cyano-1-cyclopropylethyl)amino]prop-2-enylidene]amino]-3-oxo-1H-isoindol-2-yl]acetic acid
PubChem CID137160790
Molecular FormulaC20H22N6O4
Molecular Weight410.43 g/mol
Exact Mass410.17
IUPAC Name2-[6-[[(E)-1-amino-2-carbamoyl-3-[(2-cyano-1-cyclopropylethyl)amino]prop-2-enylidene]amino]-3-oxo-1H-isoindol-2-yl]acetic acid
SMILESN#CCC(N/C=C(C(N)=O)\C(N)=N\c1ccc2c(c1)CN(CC(=O)O)C2=O)C1CC1
InChIInChI=1S/C20H22N6O4/c21-6-5-16(11-1-2-11)24-8-15(19(23)29)18(22)25-13-3-4-14-12(7-13)9-26(20(14)30)10-17(27)28/h3-4,7-8,11,16,24H,1-2,5,9-10H2,(H2,22,25)(H2,23,29)(H,27,28)/b15-8+
InChIKeyZUDJIZJEGOMHFE-OVCLIPMQSA-N
XLogP0.37
TPSA174.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(cyclopentylamino)-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide
CID 137031108
4-amino-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide
CID 137288628
4-[[4-(cyanomethyl)-1-prop-1-en-2-ylpiperidin-4-yl]amino]-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide;ethane;propane
CID 144713336
4-[[4-(cyanomethyl)-1-prop-1-en-2-ylpiperidin-4-yl]amino]-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide
CID 144713337
2-[6-[[(E)-1-amino-2-carbamoyl-3-[(2-cyano-1-cyclopropylethyl)amino]prop-2-enyl]amino]-3-oxo-1H-isoindol-2-yl]acetic acid
CID 89473258
N'-(2-tert-butyl-1-oxo-3H-isoindol-5-yl)-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 137281947
4-[[(1S,2S)-2-cyanocycloheptyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137281949
4-amino-N'-(2-cyclohexyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
CID 137282034
4-(cyclohexylamino)-N'-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
CID 137282062
4-[[(1S)-2-cyanocyclohexyl]amino]-N'-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
CID 137282063
4-[[(1S,2S)-2-cyanocycloheptyl]amino]-N'-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
CID 137282149
4-[[(1S)-2-cyanocycloheptyl]amino]-N'-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
CID 137282150

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(E)-1-amino-2-carbamoyl-3-[(2-cyano-1-cyclopropylethyl)amino]prop-2-enylidene]amino]-3-oxo-1H-isoindol-2-yl]acetic acid?
The IUPAC name of 2-[6-[[(E)-1-amino-2-carbamoyl-3-[(2-cyano-1-cyclopropylethyl)amino]prop-2-enylidene]amino]-3-oxo-1H-isoindol-2-yl]acetic acid (CID 137160790) is 2-[6-[[(E)-1-amino-2-carbamoyl-3-[(2-cyano-1-cyclopropylethyl)amino]prop-2-enylidene]amino]-3-oxo-1H-isoindol-2-yl]acetic acid.
What is the SMILES notation for 2-[6-[[(E)-1-amino-2-carbamoyl-3-[(2-cyano-1-cyclopropylethyl)amino]prop-2-enylidene]amino]-3-oxo-1H-isoindol-2-yl]acetic acid?
The canonical SMILES for 2-[6-[[(E)-1-amino-2-carbamoyl-3-[(2-cyano-1-cyclopropylethyl)amino]prop-2-enylidene]amino]-3-oxo-1H-isoindol-2-yl]acetic acid is N#CCC(N/C=C(C(N)=O)\C(N)=N\c1ccc2c(c1)CN(CC(=O)O)C2=O)C1CC1.
What is the InChIKey of 2-[6-[[(E)-1-amino-2-carbamoyl-3-[(2-cyano-1-cyclopropylethyl)amino]prop-2-enylidene]amino]-3-oxo-1H-isoindol-2-yl]acetic acid?
The InChIKey is ZUDJIZJEGOMHFE-OVCLIPMQSA-N. The full InChI is InChI=1S/C20H22N6O4/c21-6-5-16(11-1-2-11)24-8-15(19(23)29)18(22)25-13-3-4-14-12(7-13)9-26(20(14)30)10-17(27)28/h3-4,7-8,11,16,24H,1-2,5,9-10H2,(H2,22,25)(H2,23,29)(H,27,28)/b15-8+.
What are the key properties of 2-[6-[[(E)-1-amino-2-carbamoyl-3-[(2-cyano-1-cyclopropylethyl)amino]prop-2-enylidene]amino]-3-oxo-1H-isoindol-2-yl]acetic acid?
2-[6-[[(E)-1-amino-2-carbamoyl-3-[(2-cyano-1-cyclopropylethyl)amino]prop-2-enylidene]amino]-3-oxo-1H-isoindol-2-yl]acetic acid has a molecular weight of 410.43 g/mol, XLogP of 0.37, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(E)-1-amino-2-carbamoyl-3-[(2-cyano-1-cyclopropylethyl)amino]prop-2-enylidene]amino]-3-oxo-1H-isoindol-2-yl]acetic acid is sourced from PubChem (CID 137160790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).