[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C22H35N5O8 — CID 54167362

IUPAC[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCC(NC(=O)OC(C)(C)C)C(=O)OCN1C(=O)CN(C(C)C(C)N2CC(=O)NC(=O)C2)CC1=O
InChIInChI=1S/C22H35N5O8/c1-7-15(23-21(33)35-22(4,5)6)20(32)34-12-27-18(30)10-26(11-19(27)31)14(3)13(2)25-8-16(28)24-17(29)9-25/h13-15H,7-12H2,1-6H3,(H,23,33)(H,24,28,29)
InChIKeyOSPBYPFVSSKMFJ-UHFFFAOYSA-N
MW497.55 g/mol
LogP-0.80
Rot. Bonds8

About [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 54167362) has the molecular formula C22H35N5O8 and a molecular weight of 497.55 g/mol. Its IUPAC name is [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID54167362
Molecular FormulaC22H35N5O8
Molecular Weight497.55 g/mol
Exact Mass497.25
IUPAC Name[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCC(NC(=O)OC(C)(C)C)C(=O)OCN1C(=O)CN(C(C)C(C)N2CC(=O)NC(=O)C2)CC1=O
InChIInChI=1S/C22H35N5O8/c1-7-15(23-21(33)35-22(4,5)6)20(32)34-12-27-18(30)10-26(11-19(27)31)14(3)13(2)25-8-16(28)24-17(29)9-25/h13-15H,7-12H2,1-6H3,(H,23,33)(H,24,28,29)
InChIKeyOSPBYPFVSSKMFJ-UHFFFAOYSA-N
XLogP-0.80
TPSA154.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 54167362) is [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CCC(NC(=O)OC(C)(C)C)C(=O)OCN1C(=O)CN(C(C)C(C)N2CC(=O)NC(=O)C2)CC1=O.
What is the InChIKey of [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is OSPBYPFVSSKMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O8/c1-7-15(23-21(33)35-22(4,5)6)20(32)34-12-27-18(30)10-26(11-19(27)31)14(3)13(2)25-8-16(28)24-17(29)9-25/h13-15H,7-12H2,1-6H3,(H,23,33)(H,24,28,29).
What are the key properties of [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 497.55 g/mol, XLogP of -0.80, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 54167362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).