2-[(2S,3R,6R,7R)-2-methyl-2-(3-methylbut-2-enoxycarbonyl)-7-[[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]iminoacetyl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-3-yl]acetic acid

C33H47N5O11S2 — CID 134485583

IUPAC2-[(2S,3R,6R,7R)-2-methyl-2-(3-methylbut-2-enoxycarbonyl)-7-[[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]iminoacetyl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-3-yl]acetic acid
SMILESCC(C)=CCOC(=O)[C@]1(C)[C@@H](CC(=O)O)CS[C@@H]2[C@H](CNC(=O)/C(=N\OCCC(=O)OC(C)(C)C)c3csc(NC(=O)OC(C)(C)C)n3)C(=O)N21
InChIInChI=1S/C33H47N5O11S2/c1-18(2)10-12-46-28(44)33(9)19(14-22(39)40)16-50-27-20(26(43)38(27)33)15-34-25(42)24(37-47-13-11-23(41)48-31(3,4)5)21-17-51-29(35-21)36-30(45)49-32(6,7)8/h10,17,19-20,27H,11-16H2,1-9H3,(H,34,42)(H,39,40)(H,35,36,45)/b37-24-/t19-,20+,27+,33-/m0/s1
InChIKeyIXBFOCVLOMTBQF-VPBQJVEMSA-N
MW753.90 g/mol
LogP3.95
Rot. Bonds14

About 2-[(2S,3R,6R,7R)-2-methyl-2-(3-methylbut-2-enoxycarbonyl)-7-[[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]iminoacetyl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-3-yl]acetic acid

2-[(2S,3R,6R,7R)-2-methyl-2-(3-methylbut-2-enoxycarbonyl)-7-[[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]iminoacetyl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-3-yl]acetic acid (PubChem CID 134485583) has the molecular formula C33H47N5O11S2 and a molecular weight of 753.90 g/mol. Its IUPAC name is 2-[(2S,3R,6R,7R)-2-methyl-2-(3-methylbut-2-enoxycarbonyl)-7-[[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]iminoacetyl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3R,6R,7R)-2-methyl-2-(3-methylbut-2-enoxycarbonyl)-7-[[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]iminoacetyl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-3-yl]acetic acid
PubChem CID134485583
Molecular FormulaC33H47N5O11S2
Molecular Weight753.90 g/mol
Exact Mass753.27
IUPAC Name2-[(2S,3R,6R,7R)-2-methyl-2-(3-methylbut-2-enoxycarbonyl)-7-[[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]iminoacetyl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-3-yl]acetic acid
SMILESCC(C)=CCOC(=O)[C@]1(C)[C@@H](CC(=O)O)CS[C@@H]2[C@H](CNC(=O)/C(=N\OCCC(=O)OC(C)(C)C)c3csc(NC(=O)OC(C)(C)C)n3)C(=O)N21
InChIInChI=1S/C33H47N5O11S2/c1-18(2)10-12-46-28(44)33(9)19(14-22(39)40)16-50-27-20(26(43)38(27)33)15-34-25(42)24(37-47-13-11-23(41)48-31(3,4)5)21-17-51-29(35-21)36-30(45)49-32(6,7)8/h10,17,19-20,27H,11-16H2,1-9H3,(H,34,42)(H,39,40)(H,35,36,45)/b37-24-/t19-,20+,27+,33-/m0/s1
InChIKeyIXBFOCVLOMTBQF-VPBQJVEMSA-N
XLogP3.95
TPSA212.12 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.90
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(2S,3R,6R,7R)-2-methyl-2-(3-methylbut-2-enoxycarbonyl)-7-[[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]iminoacetyl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-3-yl]acetic acid with MolForge

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Related Compounds

3-methylbut-2-enyl (1R,4R,5R,8R)-4-[(3Z)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
CID 172953368
(6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88690632
3-methylbut-2-enyl (1R,4R,5R,6S,8R)-4-[(3Z)-3-[2-(methoxycarbonylamino)ethoxyimino]-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
CID 172940261
(6R)-3-chloro-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131712346
3-methylbut-2-enyl (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
CID 135193922
tert-butyl 2-[(Z)-[2-[[1-(2,3-dimethylbutan-2-ylsilyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyloxymethyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxyacetate
CID 173397567
tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxyacetate
CID 172950354
tert-butyl 2-[(Z)-[2-[[1-(2,3-dimethylbutan-2-ylsilyl)-2-oxo-4-(phenoxycarbonyloxymethyl)azetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxyacetate
CID 173407251
(2Z)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]imino-2-(2-methyl-1,3-thiazol-4-yl)acetic acid
CID 135193920
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54214479
tert-butyl 2-hydroxy-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 54477769
(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131712353

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,6R,7R)-2-methyl-2-(3-methylbut-2-enoxycarbonyl)-7-[[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]iminoacetyl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-3-yl]acetic acid?
The IUPAC name of 2-[(2S,3R,6R,7R)-2-methyl-2-(3-methylbut-2-enoxycarbonyl)-7-[[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]iminoacetyl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-3-yl]acetic acid (CID 134485583) is 2-[(2S,3R,6R,7R)-2-methyl-2-(3-methylbut-2-enoxycarbonyl)-7-[[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]iminoacetyl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-3-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3R,6R,7R)-2-methyl-2-(3-methylbut-2-enoxycarbonyl)-7-[[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]iminoacetyl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-3-yl]acetic acid?
The canonical SMILES for 2-[(2S,3R,6R,7R)-2-methyl-2-(3-methylbut-2-enoxycarbonyl)-7-[[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]iminoacetyl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-3-yl]acetic acid is CC(C)=CCOC(=O)[C@]1(C)[C@@H](CC(=O)O)CS[C@@H]2[C@H](CNC(=O)/C(=N\OCCC(=O)OC(C)(C)C)c3csc(NC(=O)OC(C)(C)C)n3)C(=O)N21.
What is the InChIKey of 2-[(2S,3R,6R,7R)-2-methyl-2-(3-methylbut-2-enoxycarbonyl)-7-[[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]iminoacetyl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-3-yl]acetic acid?
The InChIKey is IXBFOCVLOMTBQF-VPBQJVEMSA-N. The full InChI is InChI=1S/C33H47N5O11S2/c1-18(2)10-12-46-28(44)33(9)19(14-22(39)40)16-50-27-20(26(43)38(27)33)15-34-25(42)24(37-47-13-11-23(41)48-31(3,4)5)21-17-51-29(35-21)36-30(45)49-32(6,7)8/h10,17,19-20,27H,11-16H2,1-9H3,(H,34,42)(H,39,40)(H,35,36,45)/b37-24-/t19-,20+,27+,33-/m0/s1.
What are the key properties of 2-[(2S,3R,6R,7R)-2-methyl-2-(3-methylbut-2-enoxycarbonyl)-7-[[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]iminoacetyl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-3-yl]acetic acid?
2-[(2S,3R,6R,7R)-2-methyl-2-(3-methylbut-2-enoxycarbonyl)-7-[[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]iminoacetyl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-3-yl]acetic acid has a molecular weight of 753.90 g/mol, XLogP of 3.95, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,6R,7R)-2-methyl-2-(3-methylbut-2-enoxycarbonyl)-7-[[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]iminoacetyl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-3-yl]acetic acid is sourced from PubChem (CID 134485583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).