acetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-cyclohexa-1,5-dien-1-ylpropanoic acid

C17H26N6O6 — CID 145150751

IUPACacetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-cyclohexa-1,5-dien-1-ylpropanoic acid
SMILESCC(N)=O.NC(CO)c1noc(CNC(=O)NC(CC2=CCCC=C2)C(=O)O)n1
InChIInChI=1S/C15H21N5O5.C2H5NO/c16-10(8-21)13-19-12(25-20-13)7-17-15(24)18-11(14(22)23)6-9-4-2-1-3-5-9;1-2(3)4/h2,4-5,10-11,21H,1,3,6-8,16H2,(H,22,23)(H2,17,18,24);1H3,(H2,3,4)
InChIKeyVLHSLSWKUSSYRH-UHFFFAOYSA-N
MW410.43 g/mol
LogP-0.53
Rot. Bonds8

About acetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-cyclohexa-1,5-dien-1-ylpropanoic acid

acetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-cyclohexa-1,5-dien-1-ylpropanoic acid (PubChem CID 145150751) has the molecular formula C17H26N6O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is acetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-cyclohexa-1,5-dien-1-ylpropanoic acid.

Molecular Properties

Compound Nameacetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-cyclohexa-1,5-dien-1-ylpropanoic acid
PubChem CID145150751
Molecular FormulaC17H26N6O6
Molecular Weight410.43 g/mol
Exact Mass410.19
IUPAC Nameacetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-cyclohexa-1,5-dien-1-ylpropanoic acid
SMILESCC(N)=O.NC(CO)c1noc(CNC(=O)NC(CC2=CCCC=C2)C(=O)O)n1
InChIInChI=1S/C15H21N5O5.C2H5NO/c16-10(8-21)13-19-12(25-20-13)7-17-15(24)18-11(14(22)23)6-9-4-2-1-3-5-9;1-2(3)4/h2,4-5,10-11,21H,1,3,6-8,16H2,(H,22,23)(H2,17,18,24);1H3,(H2,3,4)
InChIKeyVLHSLSWKUSSYRH-UHFFFAOYSA-N
XLogP-0.53
TPSA206.69 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.43
LogP ≤ 5-0.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[5-amino-5-[3-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamate;methanol
CID 142606221
acetamide;3-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(2E)-2-ethenylpenta-2,4-dienyl]-1-ethylurea
CID 145150661
tert-butyl N-[5-amino-5-[3-[(Z)-4-amino-2-ethenylbut-2-enyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamate;methanol
CID 155591036
1-[[(1S)-1-[3-[(1S,3E,5Z)-1-amino-3-methylocta-3,5,7-trienyl]-1,2,4-oxadiazol-5-yl]-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 156357621
(2S)-2-[[(1S)-4-amino-1-[3-[(E,1S)-1-amino-4-(diaminomethylideneamino)-2-methylbut-2-enyl]-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]-3-hydroxybutanoic acid
CID 167150150
2-[[3-(1-Amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-cyclohexa-1,5-dien-1-ylpropanoic acid
CID 145150752

Frequently Asked Questions

What is the IUPAC name of acetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-cyclohexa-1,5-dien-1-ylpropanoic acid?
The IUPAC name of acetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-cyclohexa-1,5-dien-1-ylpropanoic acid (CID 145150751) is acetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-cyclohexa-1,5-dien-1-ylpropanoic acid.
What is the SMILES notation for acetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-cyclohexa-1,5-dien-1-ylpropanoic acid?
The canonical SMILES for acetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-cyclohexa-1,5-dien-1-ylpropanoic acid is CC(N)=O.NC(CO)c1noc(CNC(=O)NC(CC2=CCCC=C2)C(=O)O)n1.
What is the InChIKey of acetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-cyclohexa-1,5-dien-1-ylpropanoic acid?
The InChIKey is VLHSLSWKUSSYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O5.C2H5NO/c16-10(8-21)13-19-12(25-20-13)7-17-15(24)18-11(14(22)23)6-9-4-2-1-3-5-9;1-2(3)4/h2,4-5,10-11,21H,1,3,6-8,16H2,(H,22,23)(H2,17,18,24);1H3,(H2,3,4).
What are the key properties of acetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-cyclohexa-1,5-dien-1-ylpropanoic acid?
acetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-cyclohexa-1,5-dien-1-ylpropanoic acid has a molecular weight of 410.43 g/mol, XLogP of -0.53, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-cyclohexa-1,5-dien-1-ylpropanoic acid is sourced from PubChem (CID 145150751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).