(E,4R,7S)-7-amino-1-(1,3-dihydroisoindol-2-yl)-4-(2,2-dimethylpropyl)non-2-ene-1,6-dione

C22H32N2O2 — CID 159171465

IUPAC(E,4R,7S)-7-amino-1-(1,3-dihydroisoindol-2-yl)-4-(2,2-dimethylpropyl)non-2-ene-1,6-dione
SMILESCC[C@H](N)C(=O)C[C@H](/C=C/C(=O)N1Cc2ccccc2C1)CC(C)(C)C
InChIInChI=1S/C22H32N2O2/c1-5-19(23)20(25)12-16(13-22(2,3)4)10-11-21(26)24-14-17-8-6-7-9-18(17)15-24/h6-11,16,19H,5,12-15,23H2,1-4H3/b11-10+/t16-,19-/m0/s1
InChIKeyKLSWMCNETMXPPW-YPTLYQBQSA-N
MW356.51 g/mol
LogP3.83
Rot. Bonds7

About (E,4R,7S)-7-amino-1-(1,3-dihydroisoindol-2-yl)-4-(2,2-dimethylpropyl)non-2-ene-1,6-dione

(E,4R,7S)-7-amino-1-(1,3-dihydroisoindol-2-yl)-4-(2,2-dimethylpropyl)non-2-ene-1,6-dione (PubChem CID 159171465) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is (E,4R,7S)-7-amino-1-(1,3-dihydroisoindol-2-yl)-4-(2,2-dimethylpropyl)non-2-ene-1,6-dione.

Molecular Properties

Compound Name(E,4R,7S)-7-amino-1-(1,3-dihydroisoindol-2-yl)-4-(2,2-dimethylpropyl)non-2-ene-1,6-dione
PubChem CID159171465
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Name(E,4R,7S)-7-amino-1-(1,3-dihydroisoindol-2-yl)-4-(2,2-dimethylpropyl)non-2-ene-1,6-dione
SMILESCC[C@H](N)C(=O)C[C@H](/C=C/C(=O)N1Cc2ccccc2C1)CC(C)(C)C
InChIInChI=1S/C22H32N2O2/c1-5-19(23)20(25)12-16(13-22(2,3)4)10-11-21(26)24-14-17-8-6-7-9-18(17)15-24/h6-11,16,19H,5,12-15,23H2,1-4H3/b11-10+/t16-,19-/m0/s1
InChIKeyKLSWMCNETMXPPW-YPTLYQBQSA-N
XLogP3.83
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,4R,7S)-7-amino-1-(1,3-dihydroisoindol-2-yl)-4-(2,2-dimethylpropyl)oct-2-ene-1,6-dione;2,2,2-trifluoroacetic acid
CID 161353608
2-amino-N-[1-(1,3-dihydroisoindol-2-yl)-5-methyl-1-oxohept-2-en-4-yl]propanamide
CID 77352358
(E,4R)-6-[(2S)-azetidin-2-yl]-1-(1,3-dihydroisoindol-2-yl)-4-ethylhex-2-ene-1,6-dione
CID 160601167
(2S)-2-[[(E,4S,5S)-1-(1,3-dihydroisoindol-2-yl)-5-methyl-1-oxohept-2-en-4-yl]amino]propanamide
CID 67772920
(E,4R,7S)-7-amino-1-(2,3-dihydroindol-1-yl)-4-(2-phenylethyl)non-2-ene-1,6-dione;2,2,2-trifluoroacetic acid
CID 158497033
2-amino-N-[6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]-3-methylpentanamide
CID 77352401
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)pentan-1-one
CID 94373290
(2S)-2-amino-N-[(E,4S)-1-(1,3-dihydroisoindol-2-yl)-6,6-dimethyl-1-oxohept-2-en-4-yl]-3-thiophen-2-ylpropanamide;2,2,2-trifluoroacetic acid
CID 67773469
2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one;hydrochloride
CID 119777884
2-amino-1-(1,3-dihydroisoindol-2-yl)-4-methoxybutan-1-one
CID 62476291
(2S,3R)-2-[[(E,3S)-6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]amino]-3-methylpentanamide;2,2,2-trifluoroacetic acid
CID 67774222
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one
CID 55049812

Frequently Asked Questions

What is the IUPAC name of (E,4R,7S)-7-amino-1-(1,3-dihydroisoindol-2-yl)-4-(2,2-dimethylpropyl)non-2-ene-1,6-dione?
The IUPAC name of (E,4R,7S)-7-amino-1-(1,3-dihydroisoindol-2-yl)-4-(2,2-dimethylpropyl)non-2-ene-1,6-dione (CID 159171465) is (E,4R,7S)-7-amino-1-(1,3-dihydroisoindol-2-yl)-4-(2,2-dimethylpropyl)non-2-ene-1,6-dione.
What is the SMILES notation for (E,4R,7S)-7-amino-1-(1,3-dihydroisoindol-2-yl)-4-(2,2-dimethylpropyl)non-2-ene-1,6-dione?
The canonical SMILES for (E,4R,7S)-7-amino-1-(1,3-dihydroisoindol-2-yl)-4-(2,2-dimethylpropyl)non-2-ene-1,6-dione is CC[C@H](N)C(=O)C[C@H](/C=C/C(=O)N1Cc2ccccc2C1)CC(C)(C)C.
What is the InChIKey of (E,4R,7S)-7-amino-1-(1,3-dihydroisoindol-2-yl)-4-(2,2-dimethylpropyl)non-2-ene-1,6-dione?
The InChIKey is KLSWMCNETMXPPW-YPTLYQBQSA-N. The full InChI is InChI=1S/C22H32N2O2/c1-5-19(23)20(25)12-16(13-22(2,3)4)10-11-21(26)24-14-17-8-6-7-9-18(17)15-24/h6-11,16,19H,5,12-15,23H2,1-4H3/b11-10+/t16-,19-/m0/s1.
What are the key properties of (E,4R,7S)-7-amino-1-(1,3-dihydroisoindol-2-yl)-4-(2,2-dimethylpropyl)non-2-ene-1,6-dione?
(E,4R,7S)-7-amino-1-(1,3-dihydroisoindol-2-yl)-4-(2,2-dimethylpropyl)non-2-ene-1,6-dione has a molecular weight of 356.51 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,7S)-7-amino-1-(1,3-dihydroisoindol-2-yl)-4-(2,2-dimethylpropyl)non-2-ene-1,6-dione is sourced from PubChem (CID 159171465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).