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

C21H33N5O8 — CID 54079022

IUPAC[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)OCN1C(=O)CN(C(C)C(C)N2CC(=O)NC(=O)C2)CC1=O
InChIInChI=1S/C21H33N5O8/c1-12(22-20(32)34-21(4,5)6)19(31)33-11-26-17(29)9-25(10-18(26)30)14(3)13(2)24-7-15(27)23-16(28)8-24/h12-14H,7-11H2,1-6H3,(H,22,32)(H,23,27,28)
InChIKeyMLTCMWQEVUMGPK-UHFFFAOYSA-N
MW483.52 g/mol
LogP-1.19
Rot. Bonds7

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

[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 54079022) has the molecular formula C21H33N5O8 and a molecular weight of 483.52 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]propanoate.

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]propanoate
PubChem CID54079022
Molecular FormulaC21H33N5O8
Molecular Weight483.52 g/mol
Exact Mass483.23
IUPAC Name[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)OCN1C(=O)CN(C(C)C(C)N2CC(=O)NC(=O)C2)CC1=O
InChIInChI=1S/C21H33N5O8/c1-12(22-20(32)34-21(4,5)6)19(31)33-11-26-17(29)9-25(10-18(26)30)14(3)13(2)24-7-15(27)23-16(28)8-24/h12-14H,7-11H2,1-6H3,(H,22,32)(H,23,27,28)
InChIKeyMLTCMWQEVUMGPK-UHFFFAOYSA-N
XLogP-1.19
TPSA154.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 5-1.19
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]propanoate 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]propanoate?
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]propanoate (CID 54079022) is [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
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]propanoate?
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]propanoate is CC(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]propanoate?
The InChIKey is MLTCMWQEVUMGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O8/c1-12(22-20(32)34-21(4,5)6)19(31)33-11-26-17(29)9-25(10-18(26)30)14(3)13(2)24-7-15(27)23-16(28)8-24/h12-14H,7-11H2,1-6H3,(H,22,32)(H,23,27,28).
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]propanoate?
[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 483.52 g/mol, XLogP of -1.19, 7 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]propanoate is sourced from PubChem (CID 54079022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).