2-tert-butyl-4-[2-(3,5-dioxopiperazin-2-yl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxylic acid

C22H25N5O7 — CID 175936876

IUPAC2-tert-butyl-4-[2-(3,5-dioxopiperazin-2-yl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)c2ccc3c(c2)C(=O)N(C2NCC(=O)NC2=O)C3=O)CCN1C(=O)O
InChIInChI=1S/C22H25N5O7/c1-22(2,3)14-10-25(6-7-26(14)21(33)34)18(30)11-4-5-12-13(8-11)20(32)27(19(12)31)16-17(29)24-15(28)9-23-16/h4-5,8,14,16,23H,6-7,9-10H2,1-3H3,(H,33,34)(H,24,28,29)
InChIKeyGUBZFYAHRLAFBV-UHFFFAOYSA-N
MW471.47 g/mol
LogP-0.29
Rot. Bonds2

About 2-tert-butyl-4-[2-(3,5-dioxopiperazin-2-yl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxylic acid

2-tert-butyl-4-[2-(3,5-dioxopiperazin-2-yl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxylic acid (PubChem CID 175936876) has the molecular formula C22H25N5O7 and a molecular weight of 471.47 g/mol. Its IUPAC name is 2-tert-butyl-4-[2-(3,5-dioxopiperazin-2-yl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[2-(3,5-dioxopiperazin-2-yl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxylic acid
PubChem CID175936876
Molecular FormulaC22H25N5O7
Molecular Weight471.47 g/mol
Exact Mass471.18
IUPAC Name2-tert-butyl-4-[2-(3,5-dioxopiperazin-2-yl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)c2ccc3c(c2)C(=O)N(C2NCC(=O)NC2=O)C3=O)CCN1C(=O)O
InChIInChI=1S/C22H25N5O7/c1-22(2,3)14-10-25(6-7-26(14)21(33)34)18(30)11-4-5-12-13(8-11)20(32)27(19(12)31)16-17(29)24-15(28)9-23-16/h4-5,8,14,16,23H,6-7,9-10H2,1-3H3,(H,33,34)(H,24,28,29)
InChIKeyGUBZFYAHRLAFBV-UHFFFAOYSA-N
XLogP-0.29
TPSA156.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[2-(3,5-dioxopiperazin-2-yl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[2-(3,5-dioxopiperazin-2-yl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxylic acid (CID 175936876) is 2-tert-butyl-4-[2-(3,5-dioxopiperazin-2-yl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[2-(3,5-dioxopiperazin-2-yl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[2-(3,5-dioxopiperazin-2-yl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxylic acid is CC(C)(C)C1CN(C(=O)c2ccc3c(c2)C(=O)N(C2NCC(=O)NC2=O)C3=O)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-[2-(3,5-dioxopiperazin-2-yl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxylic acid?
The InChIKey is GUBZFYAHRLAFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O7/c1-22(2,3)14-10-25(6-7-26(14)21(33)34)18(30)11-4-5-12-13(8-11)20(32)27(19(12)31)16-17(29)24-15(28)9-23-16/h4-5,8,14,16,23H,6-7,9-10H2,1-3H3,(H,33,34)(H,24,28,29).
What are the key properties of 2-tert-butyl-4-[2-(3,5-dioxopiperazin-2-yl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxylic acid?
2-tert-butyl-4-[2-(3,5-dioxopiperazin-2-yl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxylic acid has a molecular weight of 471.47 g/mol, XLogP of -0.29, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[2-(3,5-dioxopiperazin-2-yl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175936876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).