tert-butyl 4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxo-3-(pyrrolidine-1-carbonyloxymethyl)piperazine-1-carboxylate

C23H35N5O8 — CID 67754867

IUPACtert-butyl 4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxo-3-(pyrrolidine-1-carbonyloxymethyl)piperazine-1-carboxylate
SMILESCC(C(C)N1CC(=O)N(C(=O)OC(C)(C)C)C(=O)C1COC(=O)N1CCCC1)N1CC(=O)NC(=O)C1
InChIInChI=1S/C23H35N5O8/c1-14(26-10-17(29)24-18(30)11-26)15(2)27-12-19(31)28(22(34)36-23(3,4)5)20(32)16(27)13-35-21(33)25-8-6-7-9-25/h14-16H,6-13H2,1-5H3,(H,24,29,30)
InChIKeyYCBALHTYERXFON-UHFFFAOYSA-N
MW509.56 g/mol
LogP-0.07
Rot. Bonds5

About tert-butyl 4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxo-3-(pyrrolidine-1-carbonyloxymethyl)piperazine-1-carboxylate

tert-butyl 4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxo-3-(pyrrolidine-1-carbonyloxymethyl)piperazine-1-carboxylate (PubChem CID 67754867) has the molecular formula C23H35N5O8 and a molecular weight of 509.56 g/mol. Its IUPAC name is tert-butyl 4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxo-3-(pyrrolidine-1-carbonyloxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxo-3-(pyrrolidine-1-carbonyloxymethyl)piperazine-1-carboxylate
PubChem CID67754867
Molecular FormulaC23H35N5O8
Molecular Weight509.56 g/mol
Exact Mass509.25
IUPAC Nametert-butyl 4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxo-3-(pyrrolidine-1-carbonyloxymethyl)piperazine-1-carboxylate
SMILESCC(C(C)N1CC(=O)N(C(=O)OC(C)(C)C)C(=O)C1COC(=O)N1CCCC1)N1CC(=O)NC(=O)C1
InChIInChI=1S/C23H35N5O8/c1-14(26-10-17(29)24-18(30)11-26)15(2)27-12-19(31)28(22(34)36-23(3,4)5)20(32)16(27)13-35-21(33)25-8-6-7-9-25/h14-16H,6-13H2,1-5H3,(H,24,29,30)
InChIKeyYCBALHTYERXFON-UHFFFAOYSA-N
XLogP-0.07
TPSA145.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxo-3-(pyrrolidine-1-carbonyloxymethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxo-3-(pyrrolidine-1-carbonyloxymethyl)piperazine-1-carboxylate (CID 67754867) is tert-butyl 4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxo-3-(pyrrolidine-1-carbonyloxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxo-3-(pyrrolidine-1-carbonyloxymethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxo-3-(pyrrolidine-1-carbonyloxymethyl)piperazine-1-carboxylate is CC(C(C)N1CC(=O)N(C(=O)OC(C)(C)C)C(=O)C1COC(=O)N1CCCC1)N1CC(=O)NC(=O)C1.
What is the InChIKey of tert-butyl 4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxo-3-(pyrrolidine-1-carbonyloxymethyl)piperazine-1-carboxylate?
The InChIKey is YCBALHTYERXFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O8/c1-14(26-10-17(29)24-18(30)11-26)15(2)27-12-19(31)28(22(34)36-23(3,4)5)20(32)16(27)13-35-21(33)25-8-6-7-9-25/h14-16H,6-13H2,1-5H3,(H,24,29,30).
What are the key properties of tert-butyl 4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxo-3-(pyrrolidine-1-carbonyloxymethyl)piperazine-1-carboxylate?
tert-butyl 4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxo-3-(pyrrolidine-1-carbonyloxymethyl)piperazine-1-carboxylate has a molecular weight of 509.56 g/mol, XLogP of -0.07, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxo-3-(pyrrolidine-1-carbonyloxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 67754867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).