(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

C23H31F3N2O4 — CID 161353608

IUPAC(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
SMILESC[C@H](N)C(=O)C[C@H](/C=C/C(=O)N1Cc2ccccc2C1)CC(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O2.C2HF3O2/c1-15(22)19(24)11-16(12-21(2,3)4)9-10-20(25)23-13-17-7-5-6-8-18(17)14-23;3-2(4,5)1(6)7/h5-10,15-16H,11-14,22H2,1-4H3;(H,6,7)/b10-9+;/t15-,16-;/m0./s1
InChIKeyNICLSSQSLXYWRD-LLBSGEEZSA-N
MW456.51 g/mol
LogP4.08
Rot. Bonds6

About (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

(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 (PubChem CID 161353608) has the molecular formula C23H31F3N2O4 and a molecular weight of 456.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161353608
Molecular FormulaC23H31F3N2O4
Molecular Weight456.51 g/mol
Exact Mass456.22
IUPAC Name(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
SMILESC[C@H](N)C(=O)C[C@H](/C=C/C(=O)N1Cc2ccccc2C1)CC(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O2.C2HF3O2/c1-15(22)19(24)11-16(12-21(2,3)4)9-10-20(25)23-13-17-7-5-6-8-18(17)14-23;3-2(4,5)1(6)7/h5-10,15-16H,11-14,22H2,1-4H3;(H,6,7)/b10-9+;/t15-,16-;/m0./s1
InChIKeyNICLSSQSLXYWRD-LLBSGEEZSA-N
XLogP4.08
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](N)C(=O)C[C@H](/C=C/C(=O)N1Cc2ccccc2C1)CC(C)(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is NICLSSQSLXYWRD-LLBSGEEZSA-N. The full InChI is InChI=1S/C21H30N2O2.C2HF3O2/c1-15(22)19(24)11-16(12-21(2,3)4)9-10-20(25)23-13-17-7-5-6-8-18(17)14-23;3-2(4,5)1(6)7/h5-10,15-16H,11-14,22H2,1-4H3;(H,6,7)/b10-9+;/t15-,16-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 456.51 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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)oct-2-ene-1,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161353608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).