tert-butyl (2S,4R)-2-[(1R,5S)-6-cyano-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-hydroxypyrrolidine-1-carboxylate

C33H35FN8O6 — CID 90700025

IUPACtert-butyl (2S,4R)-2-[(1R,5S)-6-cyano-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)N1C[C@@H]2[C@H](C1)C2(C#N)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1
InChIInChI=1S/C33H35FN8O6/c1-32(2,3)48-31(46)42-13-21(43)11-27(42)29(44)39-16-24-25(17-39)33(24,18-35)28-7-4-19(12-36-28)23-6-5-20(10-26(23)34)41-15-22(47-30(41)45)14-40-9-8-37-38-40/h4-10,12,21-22,24-25,27,43H,11,13-17H2,1-3H3/t21-,22+,24-,25+,27+,33?/m1/s1
InChIKeyAYRVETRMDLBYMM-DDFOFEAPSA-N
MW658.69 g/mol
LogP2.72
Rot. Bonds6

About tert-butyl (2S,4R)-2-[(1R,5S)-6-cyano-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[(1R,5S)-6-cyano-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 90700025) has the molecular formula C33H35FN8O6 and a molecular weight of 658.69 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(1R,5S)-6-cyano-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[(1R,5S)-6-cyano-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID90700025
Molecular FormulaC33H35FN8O6
Molecular Weight658.69 g/mol
Exact Mass658.27
IUPAC Nametert-butyl (2S,4R)-2-[(1R,5S)-6-cyano-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)N1C[C@@H]2[C@H](C1)C2(C#N)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1
InChIInChI=1S/C33H35FN8O6/c1-32(2,3)48-31(46)42-13-21(43)11-27(42)29(44)39-16-24-25(17-39)33(24,18-35)28-7-4-19(12-36-28)23-6-5-20(10-26(23)34)41-15-22(47-30(41)45)14-40-9-8-37-38-40/h4-10,12,21-22,24-25,27,43H,11,13-17H2,1-3H3/t21-,22+,24-,25+,27+,33?/m1/s1
InChIKeyAYRVETRMDLBYMM-DDFOFEAPSA-N
XLogP2.72
TPSA167.01 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.69
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (2S,4R)-2-[(1R,5S)-6-cyano-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-hydroxypyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[2-[(1S,5R)-6-cyano-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 71048299
tert-butyl N-[1-[6-cyano-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclopropyl]carbamate
CID 68615084
tert-butyl 6-cyano-6-[5-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 68616340
tert-butyl N-[6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-oxabicyclo[3.1.0]hexan-6-yl]carbamate
CID 68615492
tert-butyl 6-cyano-6-[4-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 68615178
(1S,5S)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-[(2S)-pyrrolidine-2-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile
CID 91018017
(1R,5S)-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-6-carbonitrile
CID 71147960
6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-[(2S,4S)-4-fluoropyrrolidine-2-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile;hydrochloride
CID 69053598
(1R,5S)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3,6-dicarbonitrile
CID 11785081
(1R,5S)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carbonitrile
CID 11443650
(1R,5S)-6-[5-[2-fluoro-4-[2-oxo-5-(triazol-1-yl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile
CID 70973615
(5R)-3-[3-fluoro-4-[6-[(5S)-5-(2,2,4,4-tetramethylpentan-3-yl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 90686320

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[(1R,5S)-6-cyano-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[(1R,5S)-6-cyano-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-hydroxypyrrolidine-1-carboxylate (CID 90700025) is tert-butyl (2S,4R)-2-[(1R,5S)-6-cyano-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[(1R,5S)-6-cyano-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[(1R,5S)-6-cyano-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)N1C[C@@H]2[C@H](C1)C2(C#N)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1.
What is the InChIKey of tert-butyl (2S,4R)-2-[(1R,5S)-6-cyano-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is AYRVETRMDLBYMM-DDFOFEAPSA-N. The full InChI is InChI=1S/C33H35FN8O6/c1-32(2,3)48-31(46)42-13-21(43)11-27(42)29(44)39-16-24-25(17-39)33(24,18-35)28-7-4-19(12-36-28)23-6-5-20(10-26(23)34)41-15-22(47-30(41)45)14-40-9-8-37-38-40/h4-10,12,21-22,24-25,27,43H,11,13-17H2,1-3H3/t21-,22+,24-,25+,27+,33?/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[(1R,5S)-6-cyano-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[(1R,5S)-6-cyano-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 658.69 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[(1R,5S)-6-cyano-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 90700025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).