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

C42H44N7O8S3+ — CID 172949315

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

(4-methoxyphenyl)methyl (6R,7R)-7-[(3Z)-3-methoxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-[[1-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]thiophen-2-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 172949315) has the molecular formula C42H44N7O8S3+ and a molecular weight of 871.06 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-7-[(3Z)-3-methoxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-[[1-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]thiophen-2-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R,7R)-7-[(3Z)-3-methoxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-[[1-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]thiophen-2-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 172949315
• Molecular Formula: C42H44N7O8S3+
• Molecular Weight: 871.06 g/mol
• Exact Mass: 870.24
• IUPAC Name: (4-methoxyphenyl)methyl (6R,7R)-7-[(3Z)-3-methoxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-[[1-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]thiophen-2-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-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(ccn4Cc4cc(C(N)=NC(=O)OC(C)(C)C)cs4)c3)CS[C@H]12)c1csc(C)n1
• InChI: InChI=1S/C42H43N7O8S3/c1-24-44-32(23-58-24)35(46-55-6)34(50)16-31-38(51)49-36(40(52)56-20-25-7-9-29(54-5)10-8-25)28(22-60-39(31)49)18-47-13-12-33-26(17-47)11-14-48(33)19-30-15-27(21-59-30)37(43)45-41(53)57-42(2,3)4/h7-15,17,21,23,31,39H,16,18-20,22H2,1-6H3,(H-,43,45,53)/p+1/b46-35-/t31-,39-/m1/s1
• InChIKey: LLSQRNGZPDGSMY-DVVLECLXSA-O
• XLogP: 5.99
• TPSA: 180.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.06
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-7-[(3Z)-3-methoxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-[[1-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]thiophen-2-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 172949315) is (4-methoxyphenyl)methyl (6R,7R)-7-[(3Z)-3-methoxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-[[1-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]thiophen-2-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-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)-7-[(3Z)-3-methoxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-[[1-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]thiophen-2-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (6R,7R)-7-[(3Z)-3-methoxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-[[1-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]thiophen-2-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-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(ccn4Cc4cc(C(N)=NC(=O)OC(C)(C)C)cs4)c3)CS[C@H]12)c1csc(C)n1.

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

The InChIKey is LLSQRNGZPDGSMY-DVVLECLXSA-O. The full InChI is InChI=1S/C42H43N7O8S3/c1-24-44-32(23-58-24)35(46-55-6)34(50)16-31-38(51)49-36(40(52)56-20-25-7-9-29(54-5)10-8-25)28(22-60-39(31)49)18-47-13-12-33-26(17-47)11-14-48(33)19-30-15-27(21-59-30)37(43)45-41(53)57-42(2,3)4/h7-15,17,21,23,31,39H,16,18-20,22H2,1-6H3,(H-,43,45,53)/p+1/b46-35-/t31-,39-/m1/s1.

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

(4-methoxyphenyl)methyl (6R,7R)-7-[(3Z)-3-methoxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-[[1-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]thiophen-2-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 871.06 g/mol, XLogP of 5.99, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R,7R)-7-[(3Z)-3-methoxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-[[1-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]thiophen-2-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 172949315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).