tert-butyl N-[5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-aminopentyl]carbamate

C22H36N4O3 — CID 175525676

IUPACtert-butyl N-[5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-aminopentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC(N)c1nc(C23CC4CC(CC(C4)C2)C3)no1
InChIInChI=1S/C22H36N4O3/c1-21(2,3)28-20(27)24-7-5-4-6-17(23)18-25-19(26-29-18)22-11-14-8-15(12-22)10-16(9-14)13-22/h14-17H,4-13,23H2,1-3H3,(H,24,27)
InChIKeyGZSOLNDZWHNFBU-UHFFFAOYSA-N
MW404.56 g/mol
LogP4.23
Rot. Bonds7

About tert-butyl N-[5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-aminopentyl]carbamate

tert-butyl N-[5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-aminopentyl]carbamate (PubChem CID 175525676) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is tert-butyl N-[5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-aminopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-aminopentyl]carbamate
PubChem CID175525676
Molecular FormulaC22H36N4O3
Molecular Weight404.56 g/mol
Exact Mass404.28
IUPAC Nametert-butyl N-[5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-aminopentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC(N)c1nc(C23CC4CC(CC(C4)C2)C3)no1
InChIInChI=1S/C22H36N4O3/c1-21(2,3)28-20(27)24-7-5-4-6-17(23)18-25-19(26-29-18)22-11-14-8-15(12-22)10-16(9-14)13-22/h14-17H,4-13,23H2,1-3H3,(H,24,27)
InChIKeyGZSOLNDZWHNFBU-UHFFFAOYSA-N
XLogP4.23
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(5S)-5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentyl]carbamate
CID 155675350
tert-butyl N-[5-amino-5-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]carbamate
CID 138688827
1-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-2-aminoethanol
CID 66166098
methyl 2-[2-[(1S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate
CID 122228769
tert-butyl N-[(5S)-5-amino-6,6-dihydroxyhexyl]carbamate
CID 165157652
tert-butyl N-[(5S)-5,6-diaminohexyl]carbamate
CID 10704705
tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272
tert-butyl N-[(5R)-5-amino-5-fluoropentyl]carbamate
CID 90126597
tert-butyl N-[4-[1-adamantyl(methyl)amino]butyl]carbamate
CID 164762963
tert-butyl N-[(5R)-5-aminoheptyl]carbamate
CID 163765296
(2S)-2-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 121233552
(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 71518773

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-aminopentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-aminopentyl]carbamate (CID 175525676) is tert-butyl N-[5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-aminopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-aminopentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-aminopentyl]carbamate is CC(C)(C)OC(=O)NCCCCC(N)c1nc(C23CC4CC(CC(C4)C2)C3)no1.
What is the InChIKey of tert-butyl N-[5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-aminopentyl]carbamate?
The InChIKey is GZSOLNDZWHNFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-21(2,3)28-20(27)24-7-5-4-6-17(23)18-25-19(26-29-18)22-11-14-8-15(12-22)10-16(9-14)13-22/h14-17H,4-13,23H2,1-3H3,(H,24,27).
What are the key properties of tert-butyl N-[5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-aminopentyl]carbamate?
tert-butyl N-[5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-aminopentyl]carbamate has a molecular weight of 404.56 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-aminopentyl]carbamate is sourced from PubChem (CID 175525676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).