(4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-[[1-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide

C52H65IN10O12S2 — CID 140790926

About (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-[[1-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide

(4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-[[1-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide (PubChem CID 140790926) has the molecular formula C52H65IN10O12S2 and a molecular weight of 1213.19 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-[[1-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-[[1-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide
• PubChem CID: 140790926
• Molecular Formula: C52H65IN10O12S2
• Molecular Weight: 1213.19 g/mol
• Exact Mass: 1212.33
• IUPAC Name: (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-[[1-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide
• SMILES: [H]/N=C(\NC(=O)OC(C)(C)C)c1ccc(CN2CCn3c2cc[n+]3CC2=C(C(=O)OCc3ccc(OC)cc3)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4csc(NC(=O)OC(C)(C)C)n4)[C@H]3SC2)cc1.[I-]
• InChI: InChI=1S/C52H64N10O12S2.HI/c1-49(2,3)71-45(66)52(10,11)74-58-37(35-29-76-46(54-35)57-48(68)73-51(7,8)9)41(63)55-38-42(64)62-39(44(65)70-27-31-15-19-34(69-12)20-16-31)33(28-75-43(38)62)26-60-22-21-36-59(23-24-61(36)60)25-30-13-17-32(18-14-30)40(53)56-47(67)72-50(4,5)6;/h13-22,29,38,43H,23-28H2,1-12H3,(H3-,53,54,55,56,57,63,67,68);1H/b58-37-;/t38-,43-;/m1./s1
• InChIKey: IGOCOTCGLNCHLT-LMDIXCKLSA-N
• XLogP: 3.40
• TPSA: 258.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1213.19
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-[[1-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide?

The IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-[[1-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide (CID 140790926) is (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-[[1-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide.

What is the SMILES notation for (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-[[1-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide?

The canonical SMILES for (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-[[1-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide is [H]/N=C(\NC(=O)OC(C)(C)C)c1ccc(CN2CCn3c2cc[n+]3CC2=C(C(=O)OCc3ccc(OC)cc3)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4csc(NC(=O)OC(C)(C)C)n4)[C@H]3SC2)cc1.[I-].

What is the InChIKey of (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-[[1-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide?

The InChIKey is IGOCOTCGLNCHLT-LMDIXCKLSA-N. The full InChI is InChI=1S/C52H64N10O12S2.HI/c1-49(2,3)71-45(66)52(10,11)74-58-37(35-29-76-46(54-35)57-48(68)73-51(7,8)9)41(63)55-38-42(64)62-39(44(65)70-27-31-15-19-34(69-12)20-16-31)33(28-75-43(38)62)26-60-22-21-36-59(23-24-61(36)60)25-30-13-17-32(18-14-30)40(53)56-47(67)72-50(4,5)6;/h13-22,29,38,43H,23-28H2,1-12H3,(H3-,53,54,55,56,57,63,67,68);1H/b58-37-;/t38-,43-;/m1./s1.

What are the key properties of (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-[[1-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide?

(4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-[[1-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide has a molecular weight of 1213.19 g/mol, XLogP of 3.40, 16 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-[[1-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide is sourced from PubChem (CID 140790926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).