tert-butyl N-[5-amino-5-[3-[(Z)-4-amino-2-ethenylbut-2-enyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamate;methanol

C19H35N5O4 — CID 155591036

IUPACtert-butyl N-[5-amino-5-[3-[(Z)-4-amino-2-ethenylbut-2-enyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamate;methanol
SMILESC=C/C(=C\CN)Cc1noc(C(N)CCCCNC(=O)OC(C)(C)C)n1.CO
InChIInChI=1S/C18H31N5O3.CH4O/c1-5-13(9-10-19)12-15-22-16(26-23-15)14(20)8-6-7-11-21-17(24)25-18(2,3)4;1-2/h5,9,14H,1,6-8,10-12,19-20H2,2-4H3,(H,21,24);2H,1H3/b13-9+;
InChIKeyBPUANUMITZTHFO-KJEVSKRMSA-N
MW397.52 g/mol
LogP1.99
Rot. Bonds10

About tert-butyl N-[5-amino-5-[3-[(Z)-4-amino-2-ethenylbut-2-enyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamate;methanol

tert-butyl N-[5-amino-5-[3-[(Z)-4-amino-2-ethenylbut-2-enyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamate;methanol (PubChem CID 155591036) has the molecular formula C19H35N5O4 and a molecular weight of 397.52 g/mol. Its IUPAC name is tert-butyl N-[5-amino-5-[3-[(Z)-4-amino-2-ethenylbut-2-enyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamate;methanol.

Molecular Properties

Compound Nametert-butyl N-[5-amino-5-[3-[(Z)-4-amino-2-ethenylbut-2-enyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamate;methanol
PubChem CID155591036
Molecular FormulaC19H35N5O4
Molecular Weight397.52 g/mol
Exact Mass397.27
IUPAC Nametert-butyl N-[5-amino-5-[3-[(Z)-4-amino-2-ethenylbut-2-enyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamate;methanol
SMILESC=C/C(=C\CN)Cc1noc(C(N)CCCCNC(=O)OC(C)(C)C)n1.CO
InChIInChI=1S/C18H31N5O3.CH4O/c1-5-13(9-10-19)12-15-22-16(26-23-15)14(20)8-6-7-11-21-17(24)25-18(2,3)4;1-2/h5,9,14H,1,6-8,10-12,19-20H2,2-4H3,(H,21,24);2H,1H3/b13-9+;
InChIKeyBPUANUMITZTHFO-KJEVSKRMSA-N
XLogP1.99
TPSA149.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-5-[3-[(Z)-4-amino-2-ethenylbut-2-enyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamate;methanol?
The IUPAC name of 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) is tert-butyl N-[5-amino-5-[3-[(Z)-4-amino-2-ethenylbut-2-enyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamate;methanol.
What is the SMILES notation for tert-butyl N-[5-amino-5-[3-[(Z)-4-amino-2-ethenylbut-2-enyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamate;methanol?
The canonical SMILES for tert-butyl N-[5-amino-5-[3-[(Z)-4-amino-2-ethenylbut-2-enyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamate;methanol is C=C/C(=C\CN)Cc1noc(C(N)CCCCNC(=O)OC(C)(C)C)n1.CO.
What is the InChIKey of tert-butyl N-[5-amino-5-[3-[(Z)-4-amino-2-ethenylbut-2-enyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamate;methanol?
The InChIKey is BPUANUMITZTHFO-KJEVSKRMSA-N. The full InChI is InChI=1S/C18H31N5O3.CH4O/c1-5-13(9-10-19)12-15-22-16(26-23-15)14(20)8-6-7-11-21-17(24)25-18(2,3)4;1-2/h5,9,14H,1,6-8,10-12,19-20H2,2-4H3,(H,21,24);2H,1H3/b13-9+;.
What are the key properties of tert-butyl N-[5-amino-5-[3-[(Z)-4-amino-2-ethenylbut-2-enyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamate;methanol?
tert-butyl N-[5-amino-5-[3-[(Z)-4-amino-2-ethenylbut-2-enyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamate;methanol has a molecular weight of 397.52 g/mol, XLogP of 1.99, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-5-[3-[(Z)-4-amino-2-ethenylbut-2-enyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamate;methanol is sourced from PubChem (CID 155591036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).