5-tert-butyl-3-(2-methylpropyl)-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C27H32N2O5 — CID 3871992

IUPAC5-tert-butyl-3-(2-methylpropyl)-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(C)CC1(C(=O)O)NC(c2ccc(Oc3ccccc3)cc2)C2C(=O)N(C(C)(C)C)C(=O)C21
InChIInChI=1S/C27H32N2O5/c1-16(2)15-27(25(32)33)21-20(23(30)29(24(21)31)26(3,4)5)22(28-27)17-11-13-19(14-12-17)34-18-9-7-6-8-10-18/h6-14,16,20-22,28H,15H2,1-5H3,(H,32,33)
InChIKeyYUALFNZLQAVCCS-UHFFFAOYSA-N
MW464.56 g/mol
LogP4.39
Rot. Bonds6

About 5-tert-butyl-3-(2-methylpropyl)-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-tert-butyl-3-(2-methylpropyl)-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3871992) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 5-tert-butyl-3-(2-methylpropyl)-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-3-(2-methylpropyl)-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3871992
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name5-tert-butyl-3-(2-methylpropyl)-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(C)CC1(C(=O)O)NC(c2ccc(Oc3ccccc3)cc2)C2C(=O)N(C(C)(C)C)C(=O)C21
InChIInChI=1S/C27H32N2O5/c1-16(2)15-27(25(32)33)21-20(23(30)29(24(21)31)26(3,4)5)22(28-27)17-11-13-19(14-12-17)34-18-9-7-6-8-10-18/h6-14,16,20-22,28H,15H2,1-5H3,(H,32,33)
InChIKeyYUALFNZLQAVCCS-UHFFFAOYSA-N
XLogP4.39
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(2-methylpropyl)-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-3-(2-methylpropyl)-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3871992) is 5-tert-butyl-3-(2-methylpropyl)-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-3-(2-methylpropyl)-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-3-(2-methylpropyl)-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CC(C)CC1(C(=O)O)NC(c2ccc(Oc3ccccc3)cc2)C2C(=O)N(C(C)(C)C)C(=O)C21.
What is the InChIKey of 5-tert-butyl-3-(2-methylpropyl)-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is YUALFNZLQAVCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-16(2)15-27(25(32)33)21-20(23(30)29(24(21)31)26(3,4)5)22(28-27)17-11-13-19(14-12-17)34-18-9-7-6-8-10-18/h6-14,16,20-22,28H,15H2,1-5H3,(H,32,33).
What are the key properties of 5-tert-butyl-3-(2-methylpropyl)-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-tert-butyl-3-(2-methylpropyl)-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 464.56 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(2-methylpropyl)-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3871992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).