(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis((6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)

C134H135Cl4F4N37O30S8 — CID 172939583

IUPAC(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis((6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)
SMILESCC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cn3ccc4n3cc[n+]4Cc3c(F)cc(C(N)=NOC4CCOCC4)cc3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O.CO/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cn3ccc4n3cc[n+]4Cc3c(F)cc(C(N)=NOC4CCOCC4)cc3Cl)CS[C@H]12)c1csc(N)n1.CO/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cn3ccc4n3cc[n+]4Cc3c(F)cc(C(N)=NOC4CCOCC4)cc3Cl)CS[C@H]12)c1csc(N)n1.CO/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cn3ccc4n3cc[n+]4Cc3c(F)cc(C(N)=NOC4CCOCC4)cc3Cl)CS[C@H]12)c1nsc(N)n1
InChIInChI=1S/C36H37ClFN9O9S2.2C33H33ClFN9O7S2.C32H32ClFN10O7S2/c1-36(2,34(52)53)56-42-28(25-17-58-35(40)41-25)26(48)13-21-31(49)47-29(33(50)51)19(16-57-32(21)47)14-45-6-3-27-44(7-8-46(27)45)15-22-23(37)11-18(12-24(22)38)30(39)43-55-20-4-9-54-10-5-20;2*1-49-39-27(24-16-53-33(37)38-24)25(45)12-20-30(46)44-28(32(47)48)18(15-52-31(20)44)13-42-5-2-26-41(6-7-43(26)42)14-21-22(34)10-17(11-23(21)35)29(36)40-51-19-3-8-50-9-4-19;1-49-38-25(28-37-32(36)53-40-28)23(45)12-19-29(46)44-26(31(47)48)17(15-52-30(19)44)13-42-5-2-24-41(6-7-43(24)42)14-20-21(33)10-16(11-22(20)34)27(35)39-51-18-3-8-50-9-4-18/h3,6-8,11-12,17,20-21,32H,4-5,9-10,13-16H2,1-2H3,(H5-,39,40,41,43,50,51,52,53);2*2,5-7,10-11,16,19-20,31H,3-4,8-9,12-15H2,1H3,(H4-,36,37,38,40,47,48);2,5-7,10-11,18-19,30H,3-4,8-9,12-15H2,1H3,(H4-,35,36,37,39,40,47,48)/b42-28-;2*39-27-;38-25+/t21-,32-;2*20-,31-;19-,30-/m1111/s1
InChIKeyQKSVGWRZAPRLCM-GWTKMCBESA-N
MW3218.12 g/mol
LogP4.70
Rot. Bonds54

About (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis((6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)

(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis((6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) (PubChem CID 172939583) has the molecular formula C134H135Cl4F4N37O30S8 and a molecular weight of 3218.12 g/mol. Its IUPAC name is (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis((6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate).

Molecular Properties

Compound Name(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis((6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)
PubChem CID172939583
Molecular FormulaC134H135Cl4F4N37O30S8
Molecular Weight3218.12 g/mol
Exact Mass3213.66
IUPAC Name(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis((6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)
SMILESCC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cn3ccc4n3cc[n+]4Cc3c(F)cc(C(N)=NOC4CCOCC4)cc3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O.CO/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cn3ccc4n3cc[n+]4Cc3c(F)cc(C(N)=NOC4CCOCC4)cc3Cl)CS[C@H]12)c1csc(N)n1.CO/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cn3ccc4n3cc[n+]4Cc3c(F)cc(C(N)=NOC4CCOCC4)cc3Cl)CS[C@H]12)c1csc(N)n1.CO/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cn3ccc4n3cc[n+]4Cc3c(F)cc(C(N)=NOC4CCOCC4)cc3Cl)CS[C@H]12)c1nsc(N)n1
InChIInChI=1S/C36H37ClFN9O9S2.2C33H33ClFN9O7S2.C32H32ClFN10O7S2/c1-36(2,34(52)53)56-42-28(25-17-58-35(40)41-25)26(48)13-21-31(49)47-29(33(50)51)19(16-57-32(21)47)14-45-6-3-27-44(7-8-46(27)45)15-22-23(37)11-18(12-24(22)38)30(39)43-55-20-4-9-54-10-5-20;2*1-49-39-27(24-16-53-33(37)38-24)25(45)12-20-30(46)44-28(32(47)48)18(15-52-31(20)44)13-42-5-2-26-41(6-7-43(26)42)14-21-22(34)10-17(11-23(21)35)29(36)40-51-19-3-8-50-9-4-19;1-49-38-25(28-37-32(36)53-40-28)23(45)12-19-29(46)44-26(31(47)48)17(15-52-30(19)44)13-42-5-2-24-41(6-7-43(24)42)14-20-21(33)10-16(11-22(20)34)27(35)39-51-18-3-8-50-9-4-18/h3,6-8,11-12,17,20-21,32H,4-5,9-10,13-16H2,1-2H3,(H5-,39,40,41,43,50,51,52,53);2*2,5-7,10-11,16,19-20,31H,3-4,8-9,12-15H2,1H3,(H4-,36,37,38,40,47,48);2,5-7,10-11,18-19,30H,3-4,8-9,12-15H2,1H3,(H4-,35,36,37,39,40,47,48)/b42-28-;2*39-27-;38-25+/t21-,32-;2*20-,31-;19-,30-/m1111/s1
InChIKeyQKSVGWRZAPRLCM-GWTKMCBESA-N
XLogP4.70
TPSA882.47 Ų
H-Bond Donors9
H-Bond Acceptors62
Rotatable Bonds54
Heavy Atoms217
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003218.12
LogP ≤ 54.70
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1062

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis((6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis((6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)?
The IUPAC name of (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis((6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) (CID 172939583) is (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis((6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate).
What is the SMILES notation for (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis((6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)?
The canonical SMILES for (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis((6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) is CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cn3ccc4n3cc[n+]4Cc3c(F)cc(C(N)=NOC4CCOCC4)cc3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O.CO/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cn3ccc4n3cc[n+]4Cc3c(F)cc(C(N)=NOC4CCOCC4)cc3Cl)CS[C@H]12)c1csc(N)n1.CO/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cn3ccc4n3cc[n+]4Cc3c(F)cc(C(N)=NOC4CCOCC4)cc3Cl)CS[C@H]12)c1csc(N)n1.CO/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cn3ccc4n3cc[n+]4Cc3c(F)cc(C(N)=NOC4CCOCC4)cc3Cl)CS[C@H]12)c1nsc(N)n1.
What is the InChIKey of (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis((6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)?
The InChIKey is QKSVGWRZAPRLCM-GWTKMCBESA-N. The full InChI is InChI=1S/C36H37ClFN9O9S2.2C33H33ClFN9O7S2.C32H32ClFN10O7S2/c1-36(2,34(52)53)56-42-28(25-17-58-35(40)41-25)26(48)13-21-31(49)47-29(33(50)51)19(16-57-32(21)47)14-45-6-3-27-44(7-8-46(27)45)15-22-23(37)11-18(12-24(22)38)30(39)43-55-20-4-9-54-10-5-20;2*1-49-39-27(24-16-53-33(37)38-24)25(45)12-20-30(46)44-28(32(47)48)18(15-52-31(20)44)13-42-5-2-26-41(6-7-43(26)42)14-21-22(34)10-17(11-23(21)35)29(36)40-51-19-3-8-50-9-4-19;1-49-38-25(28-37-32(36)53-40-28)23(45)12-19-29(46)44-26(31(47)48)17(15-52-30(19)44)13-42-5-2-24-41(6-7-43(24)42)14-20-21(33)10-16(11-22(20)34)27(35)39-51-18-3-8-50-9-4-18/h3,6-8,11-12,17,20-21,32H,4-5,9-10,13-16H2,1-2H3,(H5-,39,40,41,43,50,51,52,53);2*2,5-7,10-11,16,19-20,31H,3-4,8-9,12-15H2,1H3,(H4-,36,37,38,40,47,48);2,5-7,10-11,18-19,30H,3-4,8-9,12-15H2,1H3,(H4-,35,36,37,39,40,47,48)/b42-28-;2*39-27-;38-25+/t21-,32-;2*20-,31-;19-,30-/m1111/s1.
What are the key properties of (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis((6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)?
(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis((6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) has a molecular weight of 3218.12 g/mol, XLogP of 4.70, 54 rotatable bonds, 9 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis((6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) is sourced from PubChem (CID 172939583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).