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

C21H36N4O4 — CID 142606221

IUPACtert-butyl N-[5-amino-5-[3-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamate;methanol
SMILESC=C/C(=C\C=C/C)Cc1noc(C(N)CCCCNC(=O)OC(C)(C)C)n1.CO
InChIInChI=1S/C20H32N4O3.CH4O/c1-6-8-11-15(7-2)14-17-23-18(27-24-17)16(21)12-9-10-13-22-19(25)26-20(3,4)5;1-2/h6-8,11,16H,2,9-10,12-14,21H2,1,3-5H3,(H,22,25);2H,1H3/b8-6-,15-11+;
InChIKeyDDYNVMQVKDQKCA-WXRGXFDOSA-N
MW408.54 g/mol
LogP3.60
Rot. Bonds10

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

tert-butyl N-[5-amino-5-[3-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamate;methanol (PubChem CID 142606221) has the molecular formula C21H36N4O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is tert-butyl N-[5-amino-5-[3-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamate;methanol.

Molecular Properties

Compound Nametert-butyl N-[5-amino-5-[3-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamate;methanol
PubChem CID142606221
Molecular FormulaC21H36N4O4
Molecular Weight408.54 g/mol
Exact Mass408.27
IUPAC Nametert-butyl N-[5-amino-5-[3-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamate;methanol
SMILESC=C/C(=C\C=C/C)Cc1noc(C(N)CCCCNC(=O)OC(C)(C)C)n1.CO
InChIInChI=1S/C20H32N4O3.CH4O/c1-6-8-11-15(7-2)14-17-23-18(27-24-17)16(21)12-9-10-13-22-19(25)26-20(3,4)5;1-2/h6-8,11,16H,2,9-10,12-14,21H2,1,3-5H3,(H,22,25);2H,1H3/b8-6-,15-11+;
InChIKeyDDYNVMQVKDQKCA-WXRGXFDOSA-N
XLogP3.60
TPSA123.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-amino-5-[3-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamate;methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-5-[3-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamate;methanol?
The IUPAC name of 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) is tert-butyl N-[5-amino-5-[3-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamate;methanol.
What is the SMILES notation for tert-butyl N-[5-amino-5-[3-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamate;methanol?
The canonical SMILES for tert-butyl N-[5-amino-5-[3-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamate;methanol is C=C/C(=C\C=C/C)Cc1noc(C(N)CCCCNC(=O)OC(C)(C)C)n1.CO.
What is the InChIKey of tert-butyl N-[5-amino-5-[3-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamate;methanol?
The InChIKey is DDYNVMQVKDQKCA-WXRGXFDOSA-N. The full InChI is InChI=1S/C20H32N4O3.CH4O/c1-6-8-11-15(7-2)14-17-23-18(27-24-17)16(21)12-9-10-13-22-19(25)26-20(3,4)5;1-2/h6-8,11,16H,2,9-10,12-14,21H2,1,3-5H3,(H,22,25);2H,1H3/b8-6-,15-11+;.
What are the key properties of tert-butyl N-[5-amino-5-[3-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamate;methanol?
tert-butyl N-[5-amino-5-[3-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamate;methanol has a molecular weight of 408.54 g/mol, XLogP of 3.60, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-5-[3-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamate;methanol is sourced from PubChem (CID 142606221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).