acetamide;2-[[3-(2,5-dioxopiperazin-1-yl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid

C14H21N7O8 — CID 145151204

IUPACacetamide;2-[[3-(2,5-dioxopiperazin-1-yl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
SMILESCC(N)=O.CC(O)C(NC(=O)NCc1nc(N2CC(=O)NCC2=O)no1)C(=O)O
InChIInChI=1S/C12H16N6O7.C2H5NO/c1-5(19)9(10(22)23)16-12(24)14-2-7-15-11(17-25-7)18-4-6(20)13-3-8(18)21;1-2(3)4/h5,9,19H,2-4H2,1H3,(H,13,20)(H,22,23)(H2,14,16,24);1H3,(H2,3,4)
InChIKeyJGUPFZVIMZAYBX-UHFFFAOYSA-N
MW415.36 g/mol
LogP-3.34
Rot. Bonds6

About acetamide;2-[[3-(2,5-dioxopiperazin-1-yl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid

acetamide;2-[[3-(2,5-dioxopiperazin-1-yl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid (PubChem CID 145151204) has the molecular formula C14H21N7O8 and a molecular weight of 415.36 g/mol. Its IUPAC name is acetamide;2-[[3-(2,5-dioxopiperazin-1-yl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Nameacetamide;2-[[3-(2,5-dioxopiperazin-1-yl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
PubChem CID145151204
Molecular FormulaC14H21N7O8
Molecular Weight415.36 g/mol
Exact Mass415.15
IUPAC Nameacetamide;2-[[3-(2,5-dioxopiperazin-1-yl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
SMILESCC(N)=O.CC(O)C(NC(=O)NCc1nc(N2CC(=O)NCC2=O)no1)C(=O)O
InChIInChI=1S/C12H16N6O7.C2H5NO/c1-5(19)9(10(22)23)16-12(24)14-2-7-15-11(17-25-7)18-4-6(20)13-3-8(18)21;1-2(3)4/h5,9,19H,2-4H2,1H3,(H,13,20)(H,22,23)(H2,14,16,24);1H3,(H2,3,4)
InChIKeyJGUPFZVIMZAYBX-UHFFFAOYSA-N
XLogP-3.34
TPSA230.08 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.36
LogP ≤ 5-3.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 123295543
2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 123498855
acetamide;2-[[3-(1H-benzimidazol-2-yl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 145151202
acetamide;3-hydroxy-2-[[3-[3-hydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoic acid
CID 145151169
acetic acid;2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 145150679
3-hydroxy-2-[[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoic acid
CID 145151152
2-[[5-(1,3-diamino-3-oxopropyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;methanol
CID 144802821
2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanamide
CID 134423855
acetic acid;2-[[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 145151190
acetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-methoxybutanoic acid
CID 142578351
2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;2-methyl-1H-indole
CID 142331384
2-[[(1S)-3-amino-1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134256204

Frequently Asked Questions

What is the IUPAC name of acetamide;2-[[3-(2,5-dioxopiperazin-1-yl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of acetamide;2-[[3-(2,5-dioxopiperazin-1-yl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid (CID 145151204) is acetamide;2-[[3-(2,5-dioxopiperazin-1-yl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for acetamide;2-[[3-(2,5-dioxopiperazin-1-yl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for acetamide;2-[[3-(2,5-dioxopiperazin-1-yl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid is CC(N)=O.CC(O)C(NC(=O)NCc1nc(N2CC(=O)NCC2=O)no1)C(=O)O.
What is the InChIKey of acetamide;2-[[3-(2,5-dioxopiperazin-1-yl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is JGUPFZVIMZAYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O7.C2H5NO/c1-5(19)9(10(22)23)16-12(24)14-2-7-15-11(17-25-7)18-4-6(20)13-3-8(18)21;1-2(3)4/h5,9,19H,2-4H2,1H3,(H,13,20)(H,22,23)(H2,14,16,24);1H3,(H2,3,4).
What are the key properties of acetamide;2-[[3-(2,5-dioxopiperazin-1-yl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?
acetamide;2-[[3-(2,5-dioxopiperazin-1-yl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 415.36 g/mol, XLogP of -3.34, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;2-[[3-(2,5-dioxopiperazin-1-yl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 145151204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).