acetylene;2-[[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]acetic acid;ethanol;propan-2-one

C17H29N5O7 — CID 144802799

IUPACacetylene;2-[[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]acetic acid;ethanol;propan-2-one
SMILESC#C.C#C.CC(C)=O.CCO.N[C@@H](CO)c1noc(CNC(=O)NCC(=O)O)n1
InChIInChI=1S/C8H13N5O5.C3H6O.C2H6O.2C2H2/c9-4(3-14)7-12-5(18-13-7)1-10-8(17)11-2-6(15)16;1-3(2)4;1-2-3;2*1-2/h4,14H,1-3,9H2,(H,15,16)(H2,10,11,17);1-2H3;3H,2H2,1H3;2*1-2H/t4-;;;;/m0..../s1
InChIKeyAVVWHVZBXXXOAC-NDNWHDOQSA-N
MW415.45 g/mol
LogP-0.96
Rot. Bonds6

About acetylene;2-[[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]acetic acid;ethanol;propan-2-one

acetylene;2-[[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]acetic acid;ethanol;propan-2-one (PubChem CID 144802799) has the molecular formula C17H29N5O7 and a molecular weight of 415.45 g/mol. Its IUPAC name is acetylene;2-[[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]acetic acid;ethanol;propan-2-one.

Molecular Properties

Compound Nameacetylene;2-[[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]acetic acid;ethanol;propan-2-one
PubChem CID144802799
Molecular FormulaC17H29N5O7
Molecular Weight415.45 g/mol
Exact Mass415.21
IUPAC Nameacetylene;2-[[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]acetic acid;ethanol;propan-2-one
SMILESC#C.C#C.CC(C)=O.CCO.N[C@@H](CO)c1noc(CNC(=O)NCC(=O)O)n1
InChIInChI=1S/C8H13N5O5.C3H6O.C2H6O.2C2H2/c9-4(3-14)7-12-5(18-13-7)1-10-8(17)11-2-6(15)16;1-3(2)4;1-2-3;2*1-2/h4,14H,1-3,9H2,(H,15,16)(H2,10,11,17);1-2H3;3H,2H2,1H3;2*1-2H/t4-;;;;/m0..../s1
InChIKeyAVVWHVZBXXXOAC-NDNWHDOQSA-N
XLogP-0.96
TPSA200.90 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.45
LogP ≤ 5-0.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;2-[[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]acetic acid;ethanol;propan-2-one?
The IUPAC name of acetylene;2-[[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]acetic acid;ethanol;propan-2-one (CID 144802799) is acetylene;2-[[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]acetic acid;ethanol;propan-2-one.
What is the SMILES notation for acetylene;2-[[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]acetic acid;ethanol;propan-2-one?
The canonical SMILES for acetylene;2-[[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]acetic acid;ethanol;propan-2-one is C#C.C#C.CC(C)=O.CCO.N[C@@H](CO)c1noc(CNC(=O)NCC(=O)O)n1.
What is the InChIKey of acetylene;2-[[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]acetic acid;ethanol;propan-2-one?
The InChIKey is AVVWHVZBXXXOAC-NDNWHDOQSA-N. The full InChI is InChI=1S/C8H13N5O5.C3H6O.C2H6O.2C2H2/c9-4(3-14)7-12-5(18-13-7)1-10-8(17)11-2-6(15)16;1-3(2)4;1-2-3;2*1-2/h4,14H,1-3,9H2,(H,15,16)(H2,10,11,17);1-2H3;3H,2H2,1H3;2*1-2H/t4-;;;;/m0..../s1.
What are the key properties of acetylene;2-[[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]acetic acid;ethanol;propan-2-one?
acetylene;2-[[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]acetic acid;ethanol;propan-2-one has a molecular weight of 415.45 g/mol, XLogP of -0.96, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-[[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]acetic acid;ethanol;propan-2-one is sourced from PubChem (CID 144802799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).