3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione

C26H30FN3O4 — CID 129137542

IUPAC3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione
SMILESCCC(C)(C)[C@@H](Nc1c(Nc2c(F)cc(C)c3c2C(=O)N[C@H]3C)c(=O)c1=O)c1cc(C)c(C)o1
InChIInChI=1S/C26H30FN3O4/c1-8-26(6,7)24(16-10-11(2)14(5)34-16)30-21-20(22(31)23(21)32)29-19-15(27)9-12(3)17-13(4)28-25(33)18(17)19/h9-10,13,24,29-30H,8H2,1-7H3,(H,28,33)/t13-,24-/m0/s1
InChIKeyALTSXJVLRFUUJD-RZFZLAGVSA-N
MW467.54 g/mol
LogP5.08
Rot. Bonds7

About 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione

3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 129137542) has the molecular formula C26H30FN3O4 and a molecular weight of 467.54 g/mol. Its IUPAC name is 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione
PubChem CID129137542
Molecular FormulaC26H30FN3O4
Molecular Weight467.54 g/mol
Exact Mass467.22
IUPAC Name3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione
SMILESCCC(C)(C)[C@@H](Nc1c(Nc2c(F)cc(C)c3c2C(=O)N[C@H]3C)c(=O)c1=O)c1cc(C)c(C)o1
InChIInChI=1S/C26H30FN3O4/c1-8-26(6,7)24(16-10-11(2)14(5)34-16)30-21-20(22(31)23(21)32)29-19-15(27)9-12(3)17-13(4)28-25(33)18(17)19/h9-10,13,24,29-30H,8H2,1-7H3,(H,28,33)/t13-,24-/m0/s1
InChIKeyALTSXJVLRFUUJD-RZFZLAGVSA-N
XLogP5.08
TPSA100.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione (CID 129137542) is 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione is CCC(C)(C)[C@@H](Nc1c(Nc2c(F)cc(C)c3c2C(=O)N[C@H]3C)c(=O)c1=O)c1cc(C)c(C)o1.
What is the InChIKey of 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is ALTSXJVLRFUUJD-RZFZLAGVSA-N. The full InChI is InChI=1S/C26H30FN3O4/c1-8-26(6,7)24(16-10-11(2)14(5)34-16)30-21-20(22(31)23(21)32)29-19-15(27)9-12(3)17-13(4)28-25(33)18(17)19/h9-10,13,24,29-30H,8H2,1-7H3,(H,28,33)/t13-,24-/m0/s1.
What are the key properties of 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione?
3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 467.54 g/mol, XLogP of 5.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylbutyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 129137542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).