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

C20H24N6O4 — CID 89473258

IUPAC2-[6-[[(E)-1-amino-2-carbamoyl-3-[(2-cyano-1-cyclopropylethyl)amino]prop-2-enyl]amino]-3-oxo-1H-isoindol-2-yl]acetic acid
SMILESN#CCC(N/C=C(/C(N)=O)C(N)Nc1ccc2c(c1)CN(CC(=O)O)C2=O)C1CC1
InChIInChI=1S/C20H24N6O4/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/h3-4,7-8,11,16,18,24-25H,1-2,5,9-10,22H2,(H2,23,29)(H,27,28)/b15-8+
InChIKeyQFTFPXPETYWNMM-OVCLIPMQSA-N
MW412.45 g/mol
LogP0.07
Rot. Bonds10

About 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

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 (PubChem CID 89473258) has the molecular formula C20H24N6O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[6-[[(E)-1-amino-2-carbamoyl-3-[(2-cyano-1-cyclopropylethyl)amino]prop-2-enyl]amino]-3-oxo-1H-isoindol-2-yl]acetic acid
PubChem CID89473258
Molecular FormulaC20H24N6O4
Molecular Weight412.45 g/mol
Exact Mass412.19
IUPAC Name2-[6-[[(E)-1-amino-2-carbamoyl-3-[(2-cyano-1-cyclopropylethyl)amino]prop-2-enyl]amino]-3-oxo-1H-isoindol-2-yl]acetic acid
SMILESN#CCC(N/C=C(/C(N)=O)C(N)Nc1ccc2c(c1)CN(CC(=O)O)C2=O)C1CC1
InChIInChI=1S/C20H24N6O4/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/h3-4,7-8,11,16,18,24-25H,1-2,5,9-10,22H2,(H2,23,29)(H,27,28)/b15-8+
InChIKeyQFTFPXPETYWNMM-OVCLIPMQSA-N
XLogP0.07
TPSA174.57 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 50.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CCC(N/C=C(/C(N)=O)C(N)Nc1ccc2c(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-enyl]amino]-3-oxo-1H-isoindol-2-yl]acetic acid?
The InChIKey is QFTFPXPETYWNMM-OVCLIPMQSA-N. The full InChI is InChI=1S/C20H24N6O4/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/h3-4,7-8,11,16,18,24-25H,1-2,5,9-10,22H2,(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-enyl]amino]-3-oxo-1H-isoindol-2-yl]acetic acid?
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 has a molecular weight of 412.45 g/mol, XLogP of 0.07, 10 rotatable bonds, 5 hydrogen bond donors, and 7 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-enyl]amino]-3-oxo-1H-isoindol-2-yl]acetic acid is sourced from PubChem (CID 89473258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).