3-tert-butyl-1-[2-methyl-4-(propan-2-ylamino)butan-2-yl]-4-(2,3,3,5-tetramethylhexan-2-yl)pyrrole-2,5-diol

C26H50N2O2 — CID 123534915

IUPAC3-tert-butyl-1-[2-methyl-4-(propan-2-ylamino)butan-2-yl]-4-(2,3,3,5-tetramethylhexan-2-yl)pyrrole-2,5-diol
SMILESCC(C)CC(C)(C)C(C)(C)c1c(C(C)(C)C)c(O)n(C(C)(C)CCNC(C)C)c1O
InChIInChI=1S/C26H50N2O2/c1-17(2)16-24(8,9)26(12,13)20-19(23(5,6)7)21(29)28(22(20)30)25(10,11)14-15-27-18(3)4/h17-18,27,29-30H,14-16H2,1-13H3
InChIKeyNBXICGCPHBWMGM-UHFFFAOYSA-N
MW422.70 g/mol
LogP6.67
Rot. Bonds9

About 3-tert-butyl-1-[2-methyl-4-(propan-2-ylamino)butan-2-yl]-4-(2,3,3,5-tetramethylhexan-2-yl)pyrrole-2,5-diol

3-tert-butyl-1-[2-methyl-4-(propan-2-ylamino)butan-2-yl]-4-(2,3,3,5-tetramethylhexan-2-yl)pyrrole-2,5-diol (PubChem CID 123534915) has the molecular formula C26H50N2O2 and a molecular weight of 422.70 g/mol. Its IUPAC name is 3-tert-butyl-1-[2-methyl-4-(propan-2-ylamino)butan-2-yl]-4-(2,3,3,5-tetramethylhexan-2-yl)pyrrole-2,5-diol.

Molecular Properties

Compound Name3-tert-butyl-1-[2-methyl-4-(propan-2-ylamino)butan-2-yl]-4-(2,3,3,5-tetramethylhexan-2-yl)pyrrole-2,5-diol
PubChem CID123534915
Molecular FormulaC26H50N2O2
Molecular Weight422.70 g/mol
Exact Mass422.39
IUPAC Name3-tert-butyl-1-[2-methyl-4-(propan-2-ylamino)butan-2-yl]-4-(2,3,3,5-tetramethylhexan-2-yl)pyrrole-2,5-diol
SMILESCC(C)CC(C)(C)C(C)(C)c1c(C(C)(C)C)c(O)n(C(C)(C)CCNC(C)C)c1O
InChIInChI=1S/C26H50N2O2/c1-17(2)16-24(8,9)26(12,13)20-19(23(5,6)7)21(29)28(22(20)30)25(10,11)14-15-27-18(3)4/h17-18,27,29-30H,14-16H2,1-13H3
InChIKeyNBXICGCPHBWMGM-UHFFFAOYSA-N
XLogP6.67
TPSA57.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.70
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-Dodecyl-1-(2,2,4,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol
CID 53782063
18-Methyl-18-azabicyclo[14.3.0]nonadeca-1(19),16-diene-17,19-diol
CID 53928667
1,8,8-Trimethyl-4-(2,2,6,6-tetramethylpiperidin-4-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol
CID 53934093
3-Dodecyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol
CID 53934867
1-Dodecyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol
CID 54000445
2-Piperidin-4-yl-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54003653
5-Methyl-2-(2,2,6,6-tetramethylpiperidin-4-yl)-4,5-dihydroisoindole-1,3-diol
CID 54198545
1,11,11-Trimethyl-4-(2,2,6,6-tetramethylpiperidin-4-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 54239868
4-Methyl-2-(2,2,6,6-tetramethylpiperidin-4-yl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54309082
2-(2,2,6,6-Tetramethylpiperidin-4-yl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54350077
5-Methyl-2-(2,2,6,6-tetramethylpiperidin-4-yl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54389160
3-Dodecan-3-yl-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol
CID 54515682

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[2-methyl-4-(propan-2-ylamino)butan-2-yl]-4-(2,3,3,5-tetramethylhexan-2-yl)pyrrole-2,5-diol?
The IUPAC name of 3-tert-butyl-1-[2-methyl-4-(propan-2-ylamino)butan-2-yl]-4-(2,3,3,5-tetramethylhexan-2-yl)pyrrole-2,5-diol (CID 123534915) is 3-tert-butyl-1-[2-methyl-4-(propan-2-ylamino)butan-2-yl]-4-(2,3,3,5-tetramethylhexan-2-yl)pyrrole-2,5-diol.
What is the SMILES notation for 3-tert-butyl-1-[2-methyl-4-(propan-2-ylamino)butan-2-yl]-4-(2,3,3,5-tetramethylhexan-2-yl)pyrrole-2,5-diol?
The canonical SMILES for 3-tert-butyl-1-[2-methyl-4-(propan-2-ylamino)butan-2-yl]-4-(2,3,3,5-tetramethylhexan-2-yl)pyrrole-2,5-diol is CC(C)CC(C)(C)C(C)(C)c1c(C(C)(C)C)c(O)n(C(C)(C)CCNC(C)C)c1O.
What is the InChIKey of 3-tert-butyl-1-[2-methyl-4-(propan-2-ylamino)butan-2-yl]-4-(2,3,3,5-tetramethylhexan-2-yl)pyrrole-2,5-diol?
The InChIKey is NBXICGCPHBWMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N2O2/c1-17(2)16-24(8,9)26(12,13)20-19(23(5,6)7)21(29)28(22(20)30)25(10,11)14-15-27-18(3)4/h17-18,27,29-30H,14-16H2,1-13H3.
What are the key properties of 3-tert-butyl-1-[2-methyl-4-(propan-2-ylamino)butan-2-yl]-4-(2,3,3,5-tetramethylhexan-2-yl)pyrrole-2,5-diol?
3-tert-butyl-1-[2-methyl-4-(propan-2-ylamino)butan-2-yl]-4-(2,3,3,5-tetramethylhexan-2-yl)pyrrole-2,5-diol has a molecular weight of 422.70 g/mol, XLogP of 6.67, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[2-methyl-4-(propan-2-ylamino)butan-2-yl]-4-(2,3,3,5-tetramethylhexan-2-yl)pyrrole-2,5-diol is sourced from PubChem (CID 123534915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).