tert-butyl 3-[[3-[5-(4-carbamimidoylphenyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoate

C23H25N5O4 — CID 11037474

IUPACtert-butyl 3-[[3-[5-(4-carbamimidoylphenyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoate
SMILES[H]/N=C(\N)c1ccc(-c2nc(-c3cccc(C(=O)NCCC(=O)OC(C)(C)C)c3)no2)cc1
InChIInChI=1S/C23H25N5O4/c1-23(2,3)31-18(29)11-12-26-21(30)17-6-4-5-16(13-17)20-27-22(32-28-20)15-9-7-14(8-10-15)19(24)25/h4-10,13H,11-12H2,1-3H3,(H3,24,25)(H,26,30)
InChIKeyPEVFRQHTPWKWAH-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.15
Rot. Bonds7

About tert-butyl 3-[[3-[5-(4-carbamimidoylphenyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoate

tert-butyl 3-[[3-[5-(4-carbamimidoylphenyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoate (PubChem CID 11037474) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is tert-butyl 3-[[3-[5-(4-carbamimidoylphenyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[3-[5-(4-carbamimidoylphenyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoate
PubChem CID11037474
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Nametert-butyl 3-[[3-[5-(4-carbamimidoylphenyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoate
SMILES[H]/N=C(\N)c1ccc(-c2nc(-c3cccc(C(=O)NCCC(=O)OC(C)(C)C)c3)no2)cc1
InChIInChI=1S/C23H25N5O4/c1-23(2,3)31-18(29)11-12-26-21(30)17-6-4-5-16(13-17)20-27-22(32-28-20)15-9-7-14(8-10-15)19(24)25/h4-10,13H,11-12H2,1-3H3,(H3,24,25)(H,26,30)
InChIKeyPEVFRQHTPWKWAH-UHFFFAOYSA-N
XLogP3.15
TPSA144.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[5-(4-carbamimidoylphenyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoate?
The IUPAC name of tert-butyl 3-[[3-[5-(4-carbamimidoylphenyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoate (CID 11037474) is tert-butyl 3-[[3-[5-(4-carbamimidoylphenyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[[3-[5-(4-carbamimidoylphenyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[[3-[5-(4-carbamimidoylphenyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoate is [H]/N=C(\N)c1ccc(-c2nc(-c3cccc(C(=O)NCCC(=O)OC(C)(C)C)c3)no2)cc1.
What is the InChIKey of tert-butyl 3-[[3-[5-(4-carbamimidoylphenyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoate?
The InChIKey is PEVFRQHTPWKWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-23(2,3)31-18(29)11-12-26-21(30)17-6-4-5-16(13-17)20-27-22(32-28-20)15-9-7-14(8-10-15)19(24)25/h4-10,13H,11-12H2,1-3H3,(H3,24,25)(H,26,30).
What are the key properties of tert-butyl 3-[[3-[5-(4-carbamimidoylphenyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoate?
tert-butyl 3-[[3-[5-(4-carbamimidoylphenyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoate has a molecular weight of 435.48 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-[5-(4-carbamimidoylphenyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoate is sourced from PubChem (CID 11037474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).