4-O-tert-butyl 1-O-[(4-methoxyphenyl)methyl] 2-[[2-[[2-[(4-methoxyphenyl)methoxycarbonyl]-3-[[1-[2-[[5-[(4-methoxyphenyl)methoxy]-1-methyl-4-oxopyridine-2-carbonyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxybutanedioate

C63H75N8O17S2+ — CID 123719558

About 4-O-tert-butyl 1-O-[(4-methoxyphenyl)methyl] 2-[[2-[[2-[(4-methoxyphenyl)methoxycarbonyl]-3-[[1-[2-[[5-[(4-methoxyphenyl)methoxy]-1-methyl-4-oxopyridine-2-carbonyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxybutanedioate

4-O-tert-butyl 1-O-[(4-methoxyphenyl)methyl] 2-[[2-[[2-[(4-methoxyphenyl)methoxycarbonyl]-3-[[1-[2-[[5-[(4-methoxyphenyl)methoxy]-1-methyl-4-oxopyridine-2-carbonyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxybutanedioate (PubChem CID 123719558) has the molecular formula C63H75N8O17S2+ and a molecular weight of 1280.47 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[(4-methoxyphenyl)methyl] 2-[[2-[[2-[(4-methoxyphenyl)methoxycarbonyl]-3-[[1-[2-[[5-[(4-methoxyphenyl)methoxy]-1-methyl-4-oxopyridine-2-carbonyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxybutanedioate.

Molecular Properties

• Compound Name: 4-O-tert-butyl 1-O-[(4-methoxyphenyl)methyl] 2-[[2-[[2-[(4-methoxyphenyl)methoxycarbonyl]-3-[[1-[2-[[5-[(4-methoxyphenyl)methoxy]-1-methyl-4-oxopyridine-2-carbonyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxybutanedioate
• PubChem CID: 123719558
• Molecular Formula: C63H75N8O17S2+
• Molecular Weight: 1280.47 g/mol
• Exact Mass: 1279.47
• IUPAC Name: 4-O-tert-butyl 1-O-[(4-methoxyphenyl)methyl] 2-[[2-[[2-[(4-methoxyphenyl)methoxycarbonyl]-3-[[1-[2-[[5-[(4-methoxyphenyl)methoxy]-1-methyl-4-oxopyridine-2-carbonyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxybutanedioate
• SMILES: COc1ccc(COC(=O)C2=C(C[N+]3(CCNC(=O)c4cc(=O)c(OCc5ccc(OC)cc5)cn4C)CCCC3)CSC3C(NC(=O)C(=NOC(CC(=O)OC(C)(C)C)C(=O)OCc4ccc(OC)cc4)c4csc(NC(=O)OC(C)(C)C)n4)C(=O)N23)cc1
• InChI: InChI=1S/C63H74N8O17S2/c1-62(2,3)86-50(73)30-48(58(77)84-34-39-15-21-43(81-9)22-16-39)88-68-51(45-37-90-60(65-45)67-61(79)87-63(4,5)6)55(75)66-52-56(76)70-53(59(78)85-35-40-17-23-44(82-10)24-18-40)41(36-89-57(52)70)32-71(26-11-12-27-71)28-25-64-54(74)46-29-47(72)49(31-69(46)7)83-33-38-13-19-42(80-8)20-14-38/h13-24,29,31,37,48,52,57H,11-12,25-28,30,32-36H2,1-10H3,(H2-,64,65,66,67,74,75,79)/p+1
• InChIKey: RFSAAGLIFUTIMN-UHFFFAOYSA-O
• XLogP: 6.80
• TPSA: 289.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1280.47
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[(4-methoxyphenyl)methyl] 2-[[2-[[2-[(4-methoxyphenyl)methoxycarbonyl]-3-[[1-[2-[[5-[(4-methoxyphenyl)methoxy]-1-methyl-4-oxopyridine-2-carbonyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxybutanedioate?

The IUPAC name of 4-O-tert-butyl 1-O-[(4-methoxyphenyl)methyl] 2-[[2-[[2-[(4-methoxyphenyl)methoxycarbonyl]-3-[[1-[2-[[5-[(4-methoxyphenyl)methoxy]-1-methyl-4-oxopyridine-2-carbonyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxybutanedioate (CID 123719558) is 4-O-tert-butyl 1-O-[(4-methoxyphenyl)methyl] 2-[[2-[[2-[(4-methoxyphenyl)methoxycarbonyl]-3-[[1-[2-[[5-[(4-methoxyphenyl)methoxy]-1-methyl-4-oxopyridine-2-carbonyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxybutanedioate.

What is the SMILES notation for 4-O-tert-butyl 1-O-[(4-methoxyphenyl)methyl] 2-[[2-[[2-[(4-methoxyphenyl)methoxycarbonyl]-3-[[1-[2-[[5-[(4-methoxyphenyl)methoxy]-1-methyl-4-oxopyridine-2-carbonyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxybutanedioate?

The canonical SMILES for 4-O-tert-butyl 1-O-[(4-methoxyphenyl)methyl] 2-[[2-[[2-[(4-methoxyphenyl)methoxycarbonyl]-3-[[1-[2-[[5-[(4-methoxyphenyl)methoxy]-1-methyl-4-oxopyridine-2-carbonyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxybutanedioate is COc1ccc(COC(=O)C2=C(C[N+]3(CCNC(=O)c4cc(=O)c(OCc5ccc(OC)cc5)cn4C)CCCC3)CSC3C(NC(=O)C(=NOC(CC(=O)OC(C)(C)C)C(=O)OCc4ccc(OC)cc4)c4csc(NC(=O)OC(C)(C)C)n4)C(=O)N23)cc1.

What is the InChIKey of 4-O-tert-butyl 1-O-[(4-methoxyphenyl)methyl] 2-[[2-[[2-[(4-methoxyphenyl)methoxycarbonyl]-3-[[1-[2-[[5-[(4-methoxyphenyl)methoxy]-1-methyl-4-oxopyridine-2-carbonyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxybutanedioate?

The InChIKey is RFSAAGLIFUTIMN-UHFFFAOYSA-O. The full InChI is InChI=1S/C63H74N8O17S2/c1-62(2,3)86-50(73)30-48(58(77)84-34-39-15-21-43(81-9)22-16-39)88-68-51(45-37-90-60(65-45)67-61(79)87-63(4,5)6)55(75)66-52-56(76)70-53(59(78)85-35-40-17-23-44(82-10)24-18-40)41(36-89-57(52)70)32-71(26-11-12-27-71)28-25-64-54(74)46-29-47(72)49(31-69(46)7)83-33-38-13-19-42(80-8)20-14-38/h13-24,29,31,37,48,52,57H,11-12,25-28,30,32-36H2,1-10H3,(H2-,64,65,66,67,74,75,79)/p+1.

What are the key properties of 4-O-tert-butyl 1-O-[(4-methoxyphenyl)methyl] 2-[[2-[[2-[(4-methoxyphenyl)methoxycarbonyl]-3-[[1-[2-[[5-[(4-methoxyphenyl)methoxy]-1-methyl-4-oxopyridine-2-carbonyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxybutanedioate?

4-O-tert-butyl 1-O-[(4-methoxyphenyl)methyl] 2-[[2-[[2-[(4-methoxyphenyl)methoxycarbonyl]-3-[[1-[2-[[5-[(4-methoxyphenyl)methoxy]-1-methyl-4-oxopyridine-2-carbonyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxybutanedioate has a molecular weight of 1280.47 g/mol, XLogP of 6.80, 26 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-tert-butyl 1-O-[(4-methoxyphenyl)methyl] 2-[[2-[[2-[(4-methoxyphenyl)methoxycarbonyl]-3-[[1-[2-[[5-[(4-methoxyphenyl)methoxy]-1-methyl-4-oxopyridine-2-carbonyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxybutanedioate is sourced from PubChem (CID 123719558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).