[4-[(2S,3R)-3-[4-[(2-aminoacetyl)oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-aminoacetate

C18H28N6O8 — CID 57243346

IUPAC[4-[(2S,3R)-3-[4-[(2-aminoacetyl)oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-aminoacetate
SMILESC[C@H]([C@H](C)N1CC(=O)N(COC(=O)CN)C(=O)C1)N1CC(=O)N(COC(=O)CN)C(=O)C1
InChIInChI=1S/C18H28N6O8/c1-11(21-5-13(25)23(14(26)6-21)9-31-17(29)3-19)12(2)22-7-15(27)24(16(28)8-22)10-32-18(30)4-20/h11-12H,3-10,19-20H2,1-2H3/t11-,12+
InChIKeyURGHICAAJTZVOW-TXEJJXNPSA-N
MW456.46 g/mol
LogP-3.98
Rot. Bonds9

About [4-[(2S,3R)-3-[4-[(2-aminoacetyl)oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-aminoacetate

[4-[(2S,3R)-3-[4-[(2-aminoacetyl)oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-aminoacetate (PubChem CID 57243346) has the molecular formula C18H28N6O8 and a molecular weight of 456.46 g/mol. Its IUPAC name is [4-[(2S,3R)-3-[4-[(2-aminoacetyl)oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-aminoacetate.

Molecular Properties

Compound Name[4-[(2S,3R)-3-[4-[(2-aminoacetyl)oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-aminoacetate
PubChem CID57243346
Molecular FormulaC18H28N6O8
Molecular Weight456.46 g/mol
Exact Mass456.20
IUPAC Name[4-[(2S,3R)-3-[4-[(2-aminoacetyl)oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-aminoacetate
SMILESC[C@H]([C@H](C)N1CC(=O)N(COC(=O)CN)C(=O)C1)N1CC(=O)N(COC(=O)CN)C(=O)C1
InChIInChI=1S/C18H28N6O8/c1-11(21-5-13(25)23(14(26)6-21)9-31-17(29)3-19)12(2)22-7-15(27)24(16(28)8-22)10-32-18(30)4-20/h11-12H,3-10,19-20H2,1-2H3/t11-,12+
InChIKeyURGHICAAJTZVOW-TXEJJXNPSA-N
XLogP-3.98
TPSA185.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.46
LogP ≤ 5-3.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [4-[(2S,3R)-3-[4-[(2-aminoacetyl)oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-aminoacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S,3R)-3-[4-[(2-aminoacetyl)oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-aminoacetate?
The IUPAC name of [4-[(2S,3R)-3-[4-[(2-aminoacetyl)oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-aminoacetate (CID 57243346) is [4-[(2S,3R)-3-[4-[(2-aminoacetyl)oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-aminoacetate.
What is the SMILES notation for [4-[(2S,3R)-3-[4-[(2-aminoacetyl)oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-aminoacetate?
The canonical SMILES for [4-[(2S,3R)-3-[4-[(2-aminoacetyl)oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-aminoacetate is C[C@H]([C@H](C)N1CC(=O)N(COC(=O)CN)C(=O)C1)N1CC(=O)N(COC(=O)CN)C(=O)C1.
What is the InChIKey of [4-[(2S,3R)-3-[4-[(2-aminoacetyl)oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-aminoacetate?
The InChIKey is URGHICAAJTZVOW-TXEJJXNPSA-N. The full InChI is InChI=1S/C18H28N6O8/c1-11(21-5-13(25)23(14(26)6-21)9-31-17(29)3-19)12(2)22-7-15(27)24(16(28)8-22)10-32-18(30)4-20/h11-12H,3-10,19-20H2,1-2H3/t11-,12+.
What are the key properties of [4-[(2S,3R)-3-[4-[(2-aminoacetyl)oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-aminoacetate?
[4-[(2S,3R)-3-[4-[(2-aminoacetyl)oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-aminoacetate has a molecular weight of 456.46 g/mol, XLogP of -3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,3R)-3-[4-[(2-aminoacetyl)oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-aminoacetate is sourced from PubChem (CID 57243346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).