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

C44H43Cl2FN7O8S2+ — CID 172917097

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

(4-methoxyphenyl)methyl (6R,7R)-3-[[1-[[2-chloro-6-fluoro-4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-7-[(3Z)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 172917097) has the molecular formula C44H43Cl2FN7O8S2+ and a molecular weight of 951.91 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-3-[[1-[[2-chloro-6-fluoro-4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-7-[(3Z)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R,7R)-3-[[1-[[2-chloro-6-fluoro-4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-7-[(3Z)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 172917097
• Molecular Formula: C44H43Cl2FN7O8S2+
• Molecular Weight: 951.91 g/mol
• Exact Mass: 950.20
• IUPAC Name: (4-methoxyphenyl)methyl (6R,7R)-3-[[1-[[2-chloro-6-fluoro-4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-7-[(3Z)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(C[n+]3ccc4c(ccn4Cc4c(F)cc(C(N)=NC(=O)OC(C)(C)C)cc4Cl)c3)CS[C@H]12)c1nc(C)sc1Cl
• InChI: InChI=1S/C44H42Cl2FN7O8S2/c1-23-49-36(38(46)64-23)35(51-60-6)34(55)17-29-40(56)54-37(42(57)61-21-24-7-9-28(59-5)10-8-24)27(22-63-41(29)54)19-52-13-12-33-25(18-52)11-14-53(33)20-30-31(45)15-26(16-32(30)47)39(48)50-43(58)62-44(2,3)4/h7-16,18,29,41H,17,19-22H2,1-6H3,(H-,48,50,58)/p+1/b51-35+/t29-,41-/m1/s1
• InChIKey: PIHZDBXXCRGROQ-AOYZSZPRSA-O
• XLogP: 7.38
• TPSA: 180.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.91
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-3-[[1-[[2-chloro-6-fluoro-4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-7-[(3Z)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-3-[[1-[[2-chloro-6-fluoro-4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-7-[(3Z)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 172917097) is (4-methoxyphenyl)methyl (6R,7R)-3-[[1-[[2-chloro-6-fluoro-4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-7-[(3Z)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (6R,7R)-3-[[1-[[2-chloro-6-fluoro-4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-7-[(3Z)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (6R,7R)-3-[[1-[[2-chloro-6-fluoro-4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-7-[(3Z)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-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)OCc3ccc(OC)cc3)=C(C[n+]3ccc4c(ccn4Cc4c(F)cc(C(N)=NC(=O)OC(C)(C)C)cc4Cl)c3)CS[C@H]12)c1nc(C)sc1Cl.

What is the InChIKey of (4-methoxyphenyl)methyl (6R,7R)-3-[[1-[[2-chloro-6-fluoro-4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-7-[(3Z)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is PIHZDBXXCRGROQ-AOYZSZPRSA-O. The full InChI is InChI=1S/C44H42Cl2FN7O8S2/c1-23-49-36(38(46)64-23)35(51-60-6)34(55)17-29-40(56)54-37(42(57)61-21-24-7-9-28(59-5)10-8-24)27(22-63-41(29)54)19-52-13-12-33-25(18-52)11-14-53(33)20-30-31(45)15-26(16-32(30)47)39(48)50-43(58)62-44(2,3)4/h7-16,18,29,41H,17,19-22H2,1-6H3,(H-,48,50,58)/p+1/b51-35+/t29-,41-/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6R,7R)-3-[[1-[[2-chloro-6-fluoro-4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-7-[(3Z)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl (6R,7R)-3-[[1-[[2-chloro-6-fluoro-4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-7-[(3Z)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 951.91 g/mol, XLogP of 7.38, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R,7R)-3-[[1-[[2-chloro-6-fluoro-4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-7-[(3Z)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 172917097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).