(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoylfuran-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[[2-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-8-oxo-3-[[1-[[4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C160H159ClF2N44O26S11 — CID 172930104

IUPAC(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoylfuran-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[[2-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-8-oxo-3-[[1-[[4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCO/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4ccn(Cc5c(F)cc(/C(N)=N/C6CCCNC6)cc5Cl)c4c3)CS[C@H]12)c1csc(N)n1.CO/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4ccn(Cc5ccc(/C(N)=N/C6CCCNC6)cc5)c4c3)CS[C@H]12)c1csc(N)n1.CO/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4ccn(Cc5ccc(/C(N)=N/C6CCCNC6)cc5F)c4c3)CS[C@H]12)c1csc(N)n1.[H]/N=C(\N)c1coc(Cn2ccc3cc[n+](CC4=C(C(=O)[O-])N5C(=O)[C@@H](CC(=O)/C(=N\OC)c6csc(N)n6)[C@H]5SC4)cc32)c1.[H]/N=C(\N)c1csc(Cn2ccc3cc[n+](CC4=C(C(=O)[O-])N5C(=O)[C@@H](CC(=O)/C(=N\OC)c6csc(N)n6)[C@H]5SC4)cc32)n1
InChIInChI=1S/C35H35ClFN9O5S2.C35H36FN9O5S2.C35H37N9O5S2.C28H26N8O6S2.C27H25N9O5S3/c1-51-43-29(26-17-53-35(39)42-26)28(47)11-22-32(48)46-30(34(49)50)20(16-52-33(22)46)13-44-7-4-18-5-8-45(27(18)15-44)14-23-24(36)9-19(10-25(23)37)31(38)41-21-3-2-6-40-12-21;1-50-42-29(26-18-52-35(38)41-26)28(46)12-24-32(47)45-30(34(48)49)22(17-51-33(24)45)14-43-9-6-19-7-10-44(27(19)16-43)15-21-5-4-20(11-25(21)36)31(37)40-23-3-2-8-39-13-23;1-49-41-29(26-19-51-35(37)40-26)28(45)13-25-32(46)44-30(34(47)48)23(18-50-33(25)44)16-42-11-8-21-9-12-43(27(21)17-42)15-20-4-6-22(7-5-20)31(36)39-24-3-2-10-38-14-24;1-41-33-22(19-13-44-28(31)32-19)21(37)7-18-25(38)36-23(27(39)40)16(12-43-26(18)36)8-34-4-2-14-3-5-35(20(14)10-34)9-17-6-15(11-42-17)24(29)30;1-41-33-21(16-11-44-27(30)32-16)19(37)6-15-24(38)36-22(26(39)40)14(10-43-25(15)36)7-34-4-2-13-3-5-35(18(13)8-34)9-20-31-17(12-42-20)23(28)29/h4-5,7-10,15,17,21-22,33,40H,2-3,6,11-14,16H2,1H3,(H4-,38,39,41,42,49,50);4-7,9-11,16,18,23-24,33,39H,2-3,8,12-15,17H2,1H3,(H4-,37,38,40,41,48,49);4-9,11-12,17,19,24-25,33,38H,2-3,10,13-16,18H2,1H3,(H4-,36,37,39,40,47,48);2-6,10-11,13,18,26H,7-9,12H2,1H3,(H5-,29,30,31,32,39,40);2-5,8,11-12,15,25H,6-7,9-10H2,1H3,(H5-,28,29,30,32,39,40)/b43-29-;42-29-;41-29-;33-22-;33-21-/t21?,22-,33-;23?,24-,33-;24?,25-,33-;18-,26-;15-,25-/m11111/s1
InChIKeyRTEWDBWHFXFKIE-AIGIVBALSA-N
MW3540.50 g/mol
LogP4.73
Rot. Bonds58

About (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoylfuran-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[[2-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-8-oxo-3-[[1-[[4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-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-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoylfuran-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[[2-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-8-oxo-3-[[1-[[4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 172930104) has the molecular formula C160H159ClF2N44O26S11 and a molecular weight of 3540.50 g/mol. Its IUPAC name is (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoylfuran-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[[2-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-8-oxo-3-[[1-[[4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoylfuran-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[[2-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-8-oxo-3-[[1-[[4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID172930104
Molecular FormulaC160H159ClF2N44O26S11
Molecular Weight3540.50 g/mol
Exact Mass3536.91
IUPAC Name(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoylfuran-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[[2-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-8-oxo-3-[[1-[[4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCO/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4ccn(Cc5c(F)cc(/C(N)=N/C6CCCNC6)cc5Cl)c4c3)CS[C@H]12)c1csc(N)n1.CO/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4ccn(Cc5ccc(/C(N)=N/C6CCCNC6)cc5)c4c3)CS[C@H]12)c1csc(N)n1.CO/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4ccn(Cc5ccc(/C(N)=N/C6CCCNC6)cc5F)c4c3)CS[C@H]12)c1csc(N)n1.[H]/N=C(\N)c1coc(Cn2ccc3cc[n+](CC4=C(C(=O)[O-])N5C(=O)[C@@H](CC(=O)/C(=N\OC)c6csc(N)n6)[C@H]5SC4)cc32)c1.[H]/N=C(\N)c1csc(Cn2ccc3cc[n+](CC4=C(C(=O)[O-])N5C(=O)[C@@H](CC(=O)/C(=N\OC)c6csc(N)n6)[C@H]5SC4)cc32)n1
InChIInChI=1S/C35H35ClFN9O5S2.C35H36FN9O5S2.C35H37N9O5S2.C28H26N8O6S2.C27H25N9O5S3/c1-51-43-29(26-17-53-35(39)42-26)28(47)11-22-32(48)46-30(34(49)50)20(16-52-33(22)46)13-44-7-4-18-5-8-45(27(18)15-44)14-23-24(36)9-19(10-25(23)37)31(38)41-21-3-2-6-40-12-21;1-50-42-29(26-18-52-35(38)41-26)28(46)12-24-32(47)45-30(34(48)49)22(17-51-33(24)45)14-43-9-6-19-7-10-44(27(19)16-43)15-21-5-4-20(11-25(21)36)31(37)40-23-3-2-8-39-13-23;1-49-41-29(26-19-51-35(37)40-26)28(45)13-25-32(46)44-30(34(47)48)23(18-50-33(25)44)16-42-11-8-21-9-12-43(27(21)17-42)15-20-4-6-22(7-5-20)31(36)39-24-3-2-10-38-14-24;1-41-33-22(19-13-44-28(31)32-19)21(37)7-18-25(38)36-23(27(39)40)16(12-43-26(18)36)8-34-4-2-14-3-5-35(20(14)10-34)9-17-6-15(11-42-17)24(29)30;1-41-33-21(16-11-44-27(30)32-16)19(37)6-15-24(38)36-22(26(39)40)14(10-43-25(15)36)7-34-4-2-13-3-5-35(18(13)8-34)9-20-31-17(12-42-20)23(28)29/h4-5,7-10,15,17,21-22,33,40H,2-3,6,11-14,16H2,1H3,(H4-,38,39,41,42,49,50);4-7,9-11,16,18,23-24,33,39H,2-3,8,12-15,17H2,1H3,(H4-,37,38,40,41,48,49);4-9,11-12,17,19,24-25,33,38H,2-3,10,13-16,18H2,1H3,(H4-,36,37,39,40,47,48);2-6,10-11,13,18,26H,7-9,12H2,1H3,(H5-,29,30,31,32,39,40);2-5,8,11-12,15,25H,6-7,9-10H2,1H3,(H5-,28,29,30,32,39,40)/b43-29-;42-29-;41-29-;33-22-;33-21-/t21?,22-,33-;23?,24-,33-;24?,25-,33-;18-,26-;15-,25-/m11111/s1
InChIKeyRTEWDBWHFXFKIE-AIGIVBALSA-N
XLogP4.73
TPSA1011.10 Ų
H-Bond Donors15
H-Bond Acceptors66
Rotatable Bonds58
Heavy Atoms244
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003540.50
LogP ≤ 54.73
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1066

Analyze (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoylfuran-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[[2-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-8-oxo-3-[[1-[[4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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What is the IUPAC name of (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoylfuran-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[[2-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-8-oxo-3-[[1-[[4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoylfuran-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[[2-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-8-oxo-3-[[1-[[4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 172930104) is (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoylfuran-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[[2-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-8-oxo-3-[[1-[[4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoylfuran-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[[2-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-8-oxo-3-[[1-[[4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoylfuran-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[[2-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-8-oxo-3-[[1-[[4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4ccn(Cc5c(F)cc(/C(N)=N/C6CCCNC6)cc5Cl)c4c3)CS[C@H]12)c1csc(N)n1.CO/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4ccn(Cc5ccc(/C(N)=N/C6CCCNC6)cc5)c4c3)CS[C@H]12)c1csc(N)n1.CO/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4ccn(Cc5ccc(/C(N)=N/C6CCCNC6)cc5F)c4c3)CS[C@H]12)c1csc(N)n1.[H]/N=C(\N)c1coc(Cn2ccc3cc[n+](CC4=C(C(=O)[O-])N5C(=O)[C@@H](CC(=O)/C(=N\OC)c6csc(N)n6)[C@H]5SC4)cc32)c1.[H]/N=C(\N)c1csc(Cn2ccc3cc[n+](CC4=C(C(=O)[O-])N5C(=O)[C@@H](CC(=O)/C(=N\OC)c6csc(N)n6)[C@H]5SC4)cc32)n1.
What is the InChIKey of (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoylfuran-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[[2-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-8-oxo-3-[[1-[[4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is RTEWDBWHFXFKIE-AIGIVBALSA-N. The full InChI is InChI=1S/C35H35ClFN9O5S2.C35H36FN9O5S2.C35H37N9O5S2.C28H26N8O6S2.C27H25N9O5S3/c1-51-43-29(26-17-53-35(39)42-26)28(47)11-22-32(48)46-30(34(49)50)20(16-52-33(22)46)13-44-7-4-18-5-8-45(27(18)15-44)14-23-24(36)9-19(10-25(23)37)31(38)41-21-3-2-6-40-12-21;1-50-42-29(26-18-52-35(38)41-26)28(46)12-24-32(47)45-30(34(48)49)22(17-51-33(24)45)14-43-9-6-19-7-10-44(27(19)16-43)15-21-5-4-20(11-25(21)36)31(37)40-23-3-2-8-39-13-23;1-49-41-29(26-19-51-35(37)40-26)28(45)13-25-32(46)44-30(34(47)48)23(18-50-33(25)44)16-42-11-8-21-9-12-43(27(21)17-42)15-20-4-6-22(7-5-20)31(36)39-24-3-2-10-38-14-24;1-41-33-22(19-13-44-28(31)32-19)21(37)7-18-25(38)36-23(27(39)40)16(12-43-26(18)36)8-34-4-2-14-3-5-35(20(14)10-34)9-17-6-15(11-42-17)24(29)30;1-41-33-21(16-11-44-27(30)32-16)19(37)6-15-24(38)36-22(26(39)40)14(10-43-25(15)36)7-34-4-2-13-3-5-35(18(13)8-34)9-20-31-17(12-42-20)23(28)29/h4-5,7-10,15,17,21-22,33,40H,2-3,6,11-14,16H2,1H3,(H4-,38,39,41,42,49,50);4-7,9-11,16,18,23-24,33,39H,2-3,8,12-15,17H2,1H3,(H4-,37,38,40,41,48,49);4-9,11-12,17,19,24-25,33,38H,2-3,10,13-16,18H2,1H3,(H4-,36,37,39,40,47,48);2-6,10-11,13,18,26H,7-9,12H2,1H3,(H5-,29,30,31,32,39,40);2-5,8,11-12,15,25H,6-7,9-10H2,1H3,(H5-,28,29,30,32,39,40)/b43-29-;42-29-;41-29-;33-22-;33-21-/t21?,22-,33-;23?,24-,33-;24?,25-,33-;18-,26-;15-,25-/m11111/s1.
What are the key properties of (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoylfuran-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[[2-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-8-oxo-3-[[1-[[4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-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-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoylfuran-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[[2-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-8-oxo-3-[[1-[[4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 3540.50 g/mol, XLogP of 4.73, 58 rotatable bonds, 15 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoylfuran-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-3-[[1-[[2-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-methoxyimino-2-oxopropyl]-8-oxo-3-[[1-[[4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 172930104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).