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

C34H46N4O6SSi — CID 163722928

IUPACtert-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
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)c1nccn1Cc1cc(-c2ccc(C#CC3[C@H]4CN(S(=O)(=O)CC(=O)OC(C)(C)C)C[C@@H]34)cc2)on1
InChIInChI=1S/C34H46N4O6SSi/c1-23(44-46(8,9)34(5,6)7)32-35-16-17-37(32)19-26-18-30(43-36-26)25-13-10-24(11-14-25)12-15-27-28-20-38(21-29(27)28)45(40,41)22-31(39)42-33(2,3)4/h10-11,13-14,16-18,23,27-29H,19-22H2,1-9H3/t23-,27?,28-,29+/m0/s1
InChIKeyQETDRBZOZZEGEZ-CORKWQSRSA-N
MW666.92 g/mol
LogP5.87
Rot. Bonds9

About 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

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 (PubChem CID 163722928) has the molecular formula C34H46N4O6SSi and a molecular weight of 666.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID163722928
Molecular FormulaC34H46N4O6SSi
Molecular Weight666.92 g/mol
Exact Mass666.29
IUPAC Nametert-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
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)c1nccn1Cc1cc(-c2ccc(C#CC3[C@H]4CN(S(=O)(=O)CC(=O)OC(C)(C)C)C[C@@H]34)cc2)on1
InChIInChI=1S/C34H46N4O6SSi/c1-23(44-46(8,9)34(5,6)7)32-35-16-17-37(32)19-26-18-30(43-36-26)25-13-10-24(11-14-25)12-15-27-28-20-38(21-29(27)28)45(40,41)22-31(39)42-33(2,3)4/h10-11,13-14,16-18,23,27-29H,19-22H2,1-9H3/t23-,27?,28-,29+/m0/s1
InChIKeyQETDRBZOZZEGEZ-CORKWQSRSA-N
XLogP5.87
TPSA116.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.92
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(1S)-1-[1-[[5-[4-[2-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 166762259
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
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]-3-methoxypropan-2-ol
CID 162425466
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
(1S)-1-[1-[(1R)-1-[5-[4-[2-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]phenyl]-1,2-oxazol-3-yl]propyl]imidazol-2-yl]ethanol;[(1S)-1-[1-[(1R)-1-[5-[4-[2-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]phenyl]-1,2-oxazol-3-yl]propyl]imidazol-2-yl]ethoxy]-tert-butyl-dimethylsilane
CID 163683390
(1S)-1-[1-[[5-[4-(3,3-dimethylbut-1-ynyl)phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 151682618
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-[[5-[4-[2-(4-methylsulfonylphenyl)ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 174239420
4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzamide
CID 174239416
1-[1-[[5-[4-[2-[(1R,2R)-2-(methoxymethyl)cyclopropyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 166757148
1-[1-[[5-(2-bromoethynyl)-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethoxy-tert-butyl-dimethylsilane
CID 162092882

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](O[Si](C)(C)C(C)(C)C)c1nccn1Cc1cc(-c2ccc(C#CC3[C@H]4CN(S(=O)(=O)CC(=O)OC(C)(C)C)C[C@@H]34)cc2)on1.
What is the InChIKey of 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?
The InChIKey is QETDRBZOZZEGEZ-CORKWQSRSA-N. The full InChI is InChI=1S/C34H46N4O6SSi/c1-23(44-46(8,9)34(5,6)7)32-35-16-17-37(32)19-26-18-30(43-36-26)25-13-10-24(11-14-25)12-15-27-28-20-38(21-29(27)28)45(40,41)22-31(39)42-33(2,3)4/h10-11,13-14,16-18,23,27-29H,19-22H2,1-9H3/t23-,27?,28-,29+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 666.92 g/mol, XLogP of 5.87, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163722928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).