tert-butyl N-[(2R)-2-[5-[4-[2-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]phenyl]-1,2-oxazol-3-yl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]carbamate

C28H33N5O4 — CID 166762242

IUPACtert-butyl N-[(2R)-2-[5-[4-[2-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]phenyl]-1,2-oxazol-3-yl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]carbamate
SMILESC[C@H](O)c1nccn1[C@H](CNC(=O)OC(C)(C)C)c1cc(-c2ccc(C#CC3[C@H]4CNC[C@@H]34)cc2)on1
InChIInChI=1S/C28H33N5O4/c1-17(34)26-30-11-12-33(26)24(16-31-27(35)36-28(2,3)4)23-13-25(37-32-23)19-8-5-18(6-9-19)7-10-20-21-14-29-15-22(20)21/h5-6,8-9,11-13,17,20-22,24,29,34H,14-16H2,1-4H3,(H,31,35)/t17-,20?,21-,22+,24+/m0/s1
InChIKeyFLLZJJDOGSCIPD-FVPMSFMYSA-N
MW503.60 g/mol
LogP3.52
Rot. Bonds6

About tert-butyl N-[(2R)-2-[5-[4-[2-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]phenyl]-1,2-oxazol-3-yl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]carbamate

tert-butyl N-[(2R)-2-[5-[4-[2-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]phenyl]-1,2-oxazol-3-yl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]carbamate (PubChem CID 166762242) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-[5-[4-[2-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]phenyl]-1,2-oxazol-3-yl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-[5-[4-[2-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]phenyl]-1,2-oxazol-3-yl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]carbamate
PubChem CID166762242
Molecular FormulaC28H33N5O4
Molecular Weight503.60 g/mol
Exact Mass503.25
IUPAC Nametert-butyl N-[(2R)-2-[5-[4-[2-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]phenyl]-1,2-oxazol-3-yl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]carbamate
SMILESC[C@H](O)c1nccn1[C@H](CNC(=O)OC(C)(C)C)c1cc(-c2ccc(C#CC3[C@H]4CNC[C@@H]34)cc2)on1
InChIInChI=1S/C28H33N5O4/c1-17(34)26-30-11-12-33(26)24(16-31-27(35)36-28(2,3)4)23-13-25(37-32-23)19-8-5-18(6-9-19)7-10-20-21-14-29-15-22(20)21/h5-6,8-9,11-13,17,20-22,24,29,34H,14-16H2,1-4H3,(H,31,35)/t17-,20?,21-,22+,24+/m0/s1
InChIKeyFLLZJJDOGSCIPD-FVPMSFMYSA-N
XLogP3.52
TPSA114.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2R)-2-[5-[4-[2-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]phenyl]-1,2-oxazol-3-yl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-hydroxy-1-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]carbamate
CID 171488229
1-[1-[2-amino-1-[5-[4-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethynyl]phenyl]-1,2-oxazol-3-yl]ethyl]imidazol-2-yl]ethanol
CID 166757314
1-[(1R,5S)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one
CID 163588660
tert-butyl N-[[6-[2-[4-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfanyl]carbamate
CID 166762375
tert-butyl 2-[[(1S,5R)-6-[2-[4-[3-[[2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]acetate
CID 163722928
4-[6-[2-[4-[3-[(1R)-2-amino-1-(2-ethylimidazol-1-yl)ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid
CID 166762286
1-[3-[2-[4-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]azetidin-1-yl]ethanone
CID 166757518
2-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclohexyl]amino]acetic acid
CID 171488249
(1S)-1-[1-[[5-[4-[2-[4-(2-hydroxyethylamino)cyclohexyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 171488255
methyl 2-[4-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-ynylamino]acetate
CID 171521489
2-hydroxy-1-[3-[4-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]buta-1,3-diynyl]azetidin-1-yl]ethanone
CID 171521366
5-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-ynoic acid
CID 171521370

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-[5-[4-[2-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]phenyl]-1,2-oxazol-3-yl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-[5-[4-[2-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]phenyl]-1,2-oxazol-3-yl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]carbamate (CID 166762242) is tert-butyl N-[(2R)-2-[5-[4-[2-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]phenyl]-1,2-oxazol-3-yl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-[5-[4-[2-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]phenyl]-1,2-oxazol-3-yl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-[5-[4-[2-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]phenyl]-1,2-oxazol-3-yl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]carbamate is C[C@H](O)c1nccn1[C@H](CNC(=O)OC(C)(C)C)c1cc(-c2ccc(C#CC3[C@H]4CNC[C@@H]34)cc2)on1.
What is the InChIKey of tert-butyl N-[(2R)-2-[5-[4-[2-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]phenyl]-1,2-oxazol-3-yl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]carbamate?
The InChIKey is FLLZJJDOGSCIPD-FVPMSFMYSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-17(34)26-30-11-12-33(26)24(16-31-27(35)36-28(2,3)4)23-13-25(37-32-23)19-8-5-18(6-9-19)7-10-20-21-14-29-15-22(20)21/h5-6,8-9,11-13,17,20-22,24,29,34H,14-16H2,1-4H3,(H,31,35)/t17-,20?,21-,22+,24+/m0/s1.
What are the key properties of tert-butyl N-[(2R)-2-[5-[4-[2-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]phenyl]-1,2-oxazol-3-yl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]carbamate?
tert-butyl N-[(2R)-2-[5-[4-[2-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]phenyl]-1,2-oxazol-3-yl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]carbamate has a molecular weight of 503.60 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-[5-[4-[2-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]phenyl]-1,2-oxazol-3-yl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]carbamate is sourced from PubChem (CID 166762242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).