[(1S)-1-amino-1-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] acetate

C20H34N4O5 — CID 138689080

IUPAC[(1S)-1-amino-1-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] acetate
SMILESCC(=O)O[C@@](N)(CCCNC(=O)OC(C)(C)C)c1nc(CC2CCCCC2)no1
InChIInChI=1S/C20H34N4O5/c1-14(25)27-20(21,11-8-12-22-18(26)28-19(2,3)4)17-23-16(24-29-17)13-15-9-6-5-7-10-15/h15H,5-13,21H2,1-4H3,(H,22,26)/t20-/m0/s1
InChIKeyPIJNETBRGQSZNS-FQEVSTJZSA-N
MW410.52 g/mol
LogP3.17
Rot. Bonds8

About [(1S)-1-amino-1-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] acetate

[(1S)-1-amino-1-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] acetate (PubChem CID 138689080) has the molecular formula C20H34N4O5 and a molecular weight of 410.52 g/mol. Its IUPAC name is [(1S)-1-amino-1-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] acetate.

Molecular Properties

Compound Name[(1S)-1-amino-1-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] acetate
PubChem CID138689080
Molecular FormulaC20H34N4O5
Molecular Weight410.52 g/mol
Exact Mass410.25
IUPAC Name[(1S)-1-amino-1-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] acetate
SMILESCC(=O)O[C@@](N)(CCCNC(=O)OC(C)(C)C)c1nc(CC2CCCCC2)no1
InChIInChI=1S/C20H34N4O5/c1-14(25)27-20(21,11-8-12-22-18(26)28-19(2,3)4)17-23-16(24-29-17)13-15-9-6-5-7-10-15/h15H,5-13,21H2,1-4H3,(H,22,26)/t20-/m0/s1
InChIKeyPIJNETBRGQSZNS-FQEVSTJZSA-N
XLogP3.17
TPSA129.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]carbamate
CID 70853467
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CID 162199549
tert-butyl N-[3-(cyclopentylmethylamino)propyl]carbamate;hydrochloride
CID 119031291
[(1S)-1-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] 4-methylbenzenesulfonate
CID 138688825
acetic acid;tert-butyl N-(cyclohexylmethyl)carbamate
CID 18446943
tert-butyl N-[6-(cyclohexylamino)hexyl]carbamate
CID 10590220
(1-deuterio-2-methylpropan-2-yl) N-(3-cyclohexylpropyl)carbamate
CID 164901187
methyl (2R)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-cyclohexylpropanoate
CID 10811693
tert-butyl N-[[3-(dicyclohexylcarbamoyl)-1,2-oxazol-5-yl]methyl]carbamate
CID 56965834
N-cyclohexylcyclohexanamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 131863507
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
2-(cyclohexylmethylcarbamoyloxy)propan-2-yl acetate
CID 68798986

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-amino-1-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] acetate?
The IUPAC name of [(1S)-1-amino-1-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] acetate (CID 138689080) is [(1S)-1-amino-1-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] acetate.
What is the SMILES notation for [(1S)-1-amino-1-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] acetate?
The canonical SMILES for [(1S)-1-amino-1-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] acetate is CC(=O)O[C@@](N)(CCCNC(=O)OC(C)(C)C)c1nc(CC2CCCCC2)no1.
What is the InChIKey of [(1S)-1-amino-1-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] acetate?
The InChIKey is PIJNETBRGQSZNS-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H34N4O5/c1-14(25)27-20(21,11-8-12-22-18(26)28-19(2,3)4)17-23-16(24-29-17)13-15-9-6-5-7-10-15/h15H,5-13,21H2,1-4H3,(H,22,26)/t20-/m0/s1.
What are the key properties of [(1S)-1-amino-1-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] acetate?
[(1S)-1-amino-1-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] acetate has a molecular weight of 410.52 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-amino-1-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] acetate is sourced from PubChem (CID 138689080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).