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

C17H21N7O6 — CID 145151202

IUPACacetamide;2-[[3-(1H-benzimidazol-2-yl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
SMILESCC(N)=O.CC(O)C(NC(=O)NCc1nc(-c2nc3ccccc3[nH]2)no1)C(=O)O
InChIInChI=1S/C15H16N6O5.C2H5NO/c1-7(22)11(14(23)24)20-15(25)16-6-10-19-13(21-26-10)12-17-8-4-2-3-5-9(8)18-12;1-2(3)4/h2-5,7,11,22H,6H2,1H3,(H,17,18)(H,23,24)(H2,16,20,25);1H3,(H2,3,4)
InChIKeyQZUJTDFVORODHV-UHFFFAOYSA-N
MW419.40 g/mol
LogP-0.26
Rot. Bonds6

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

acetamide;2-[[3-(1H-benzimidazol-2-yl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid (PubChem CID 145151202) has the molecular formula C17H21N7O6 and a molecular weight of 419.40 g/mol. Its IUPAC name is acetamide;2-[[3-(1H-benzimidazol-2-yl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Nameacetamide;2-[[3-(1H-benzimidazol-2-yl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
PubChem CID145151202
Molecular FormulaC17H21N7O6
Molecular Weight419.40 g/mol
Exact Mass419.16
IUPAC Nameacetamide;2-[[3-(1H-benzimidazol-2-yl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
SMILESCC(N)=O.CC(O)C(NC(=O)NCc1nc(-c2nc3ccccc3[nH]2)no1)C(=O)O
InChIInChI=1S/C15H16N6O5.C2H5NO/c1-7(22)11(14(23)24)20-15(25)16-6-10-19-13(21-26-10)12-17-8-4-2-3-5-9(8)18-12;1-2(3)4/h2-5,7,11,22H,6H2,1H3,(H,17,18)(H,23,24)(H2,16,20,25);1H3,(H2,3,4)
InChIKeyQZUJTDFVORODHV-UHFFFAOYSA-N
XLogP-0.26
TPSA209.35 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.40
LogP ≤ 5-0.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

3-hydroxy-2-[[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoic acid
CID 145151152
2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;2-methyl-1H-indole
CID 142331384
acetic acid;2-[[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 145151190
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;3-hydroxy-2-[[3-[3-hydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoic acid
CID 145151169
acetamide;2-[[3-(2,5-dioxopiperazin-1-yl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 145151204
acetic acid;2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 145150679
2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-hydroxybutanoic acid
CID 43353591
2-amino-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 83624712
2-[(2-chlorophenyl)methylcarbamoylamino]-3-hydroxybutanoic acid
CID 61182988
2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanamide
CID 134423855

Frequently Asked Questions

What is the IUPAC name of acetamide;2-[[3-(1H-benzimidazol-2-yl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of acetamide;2-[[3-(1H-benzimidazol-2-yl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid (CID 145151202) is acetamide;2-[[3-(1H-benzimidazol-2-yl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for acetamide;2-[[3-(1H-benzimidazol-2-yl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for acetamide;2-[[3-(1H-benzimidazol-2-yl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid is CC(N)=O.CC(O)C(NC(=O)NCc1nc(-c2nc3ccccc3[nH]2)no1)C(=O)O.
What is the InChIKey of acetamide;2-[[3-(1H-benzimidazol-2-yl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is QZUJTDFVORODHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O5.C2H5NO/c1-7(22)11(14(23)24)20-15(25)16-6-10-19-13(21-26-10)12-17-8-4-2-3-5-9(8)18-12;1-2(3)4/h2-5,7,11,22H,6H2,1H3,(H,17,18)(H,23,24)(H2,16,20,25);1H3,(H2,3,4).
What are the key properties of acetamide;2-[[3-(1H-benzimidazol-2-yl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?
acetamide;2-[[3-(1H-benzimidazol-2-yl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 419.40 g/mol, XLogP of -0.26, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;2-[[3-(1H-benzimidazol-2-yl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 145151202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).