tert-butyl 2-[(Z)-[3-[(6R,7R)-3-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate

C64H76ClN10O13S2+ — CID 172937804

About tert-butyl 2-[(Z)-[3-[(6R,7R)-3-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate

tert-butyl 2-[(Z)-[3-[(6R,7R)-3-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate (PubChem CID 172937804) has the molecular formula C64H76ClN10O13S2+ and a molecular weight of 1292.96 g/mol. Its IUPAC name is tert-butyl 2-[(Z)-[3-[(6R,7R)-3-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[(Z)-[3-[(6R,7R)-3-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate
• PubChem CID: 172937804
• Molecular Formula: C64H76ClN10O13S2+
• Molecular Weight: 1292.96 g/mol
• Exact Mass: 1291.47
• IUPAC Name: tert-butyl 2-[(Z)-[3-[(6R,7R)-3-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate
• SMILES: COc1ccc(COc2ccc(C(=O)NCC[N+]3(CC4=C(c5nnnn5Cc5ccc(OC)cc5)N5C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c6csc(NC(=O)OC(C)(C)C)n6)[C@H]5SC4)CCCC3)c(Cl)c2OCc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C64H75ClN10O13S2/c1-62(2,3)86-59(79)64(7,8)88-70-52(48-38-90-60(67-48)68-61(80)87-63(4,5)6)49(76)32-47-57(78)74-53(55-69-71-72-73(55)33-39-14-20-43(81-9)21-15-39)42(37-89-58(47)74)34-75(29-12-13-30-75)31-28-66-56(77)46-26-27-50(84-35-40-16-22-44(82-10)23-17-40)54(51(46)65)85-36-41-18-24-45(83-11)25-19-41/h14-27,38,47,58H,12-13,28-37H2,1-11H3,(H-,66,67,68,77,80)/p+1/b70-52-/t47-,58-/m1/s1
• InChIKey: VYDWLAMQQDMCME-KEZOMZNOSA-O
• XLogP: 10.15
• TPSA: 255.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1292.96
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', '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 tert-butyl 2-[(Z)-[3-[(6R,7R)-3-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate?

The IUPAC name of tert-butyl 2-[(Z)-[3-[(6R,7R)-3-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate (CID 172937804) is tert-butyl 2-[(Z)-[3-[(6R,7R)-3-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate.

What is the SMILES notation for tert-butyl 2-[(Z)-[3-[(6R,7R)-3-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate?

The canonical SMILES for tert-butyl 2-[(Z)-[3-[(6R,7R)-3-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate is COc1ccc(COc2ccc(C(=O)NCC[N+]3(CC4=C(c5nnnn5Cc5ccc(OC)cc5)N5C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c6csc(NC(=O)OC(C)(C)C)n6)[C@H]5SC4)CCCC3)c(Cl)c2OCc2ccc(OC)cc2)cc1.

What is the InChIKey of tert-butyl 2-[(Z)-[3-[(6R,7R)-3-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate?

The InChIKey is VYDWLAMQQDMCME-KEZOMZNOSA-O. The full InChI is InChI=1S/C64H75ClN10O13S2/c1-62(2,3)86-59(79)64(7,8)88-70-52(48-38-90-60(67-48)68-61(80)87-63(4,5)6)49(76)32-47-57(78)74-53(55-69-71-72-73(55)33-39-14-20-43(81-9)21-15-39)42(37-89-58(47)74)34-75(29-12-13-30-75)31-28-66-56(77)46-26-27-50(84-35-40-16-22-44(82-10)23-17-40)54(51(46)65)85-36-41-18-24-45(83-11)25-19-41/h14-27,38,47,58H,12-13,28-37H2,1-11H3,(H-,66,67,68,77,80)/p+1/b70-52-/t47-,58-/m1/s1.

What are the key properties of tert-butyl 2-[(Z)-[3-[(6R,7R)-3-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate?

tert-butyl 2-[(Z)-[3-[(6R,7R)-3-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate has a molecular weight of 1292.96 g/mol, XLogP of 10.15, 26 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(Z)-[3-[(6R,7R)-3-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate is sourced from PubChem (CID 172937804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).