benzhydryl (6R,7R)-3-[[1-[[5-chloro-1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxoquinolin-3-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-7-[[2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C71H78Cl2N7O14S2+ — CID 123293526

About benzhydryl (6R,7R)-3-[[1-[[5-chloro-1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxoquinolin-3-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-7-[[2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-3-[[1-[[5-chloro-1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxoquinolin-3-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-7-[[2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 123293526) has the molecular formula C71H78Cl2N7O14S2+ and a molecular weight of 1388.48 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-[[1-[[5-chloro-1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxoquinolin-3-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-7-[[2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-3-[[1-[[5-chloro-1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxoquinolin-3-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-7-[[2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 123293526
• Molecular Formula: C71H78Cl2N7O14S2+
• Molecular Weight: 1388.48 g/mol
• Exact Mass: 1386.44
• IUPAC Name: benzhydryl (6R,7R)-3-[[1-[[5-chloro-1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxoquinolin-3-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-7-[[2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCn1cc(C[N+]2(CC3=C(C(=O)OC(c4ccccc4)c4ccccc4)N4C(=O)[C@@H](NC(=O)C(=NOC(C)(C)C(=O)OC(C)(C)C)c5nc(NC(=O)OC(C)(C)C)sc5Cl)[C@H]4SC3)CCCC2)c(=O)c2c(Cl)c(OCc3ccc(OC)cc3)c(OCc3ccc(OC)cc3)cc21
• InChI: InChI=1S/C71H77Cl2N7O14S2/c1-12-78-36-46(58(81)52-50(78)35-51(89-39-42-25-29-48(87-10)30-26-42)60(53(52)72)90-40-43-27-31-49(88-11)32-28-43)37-80(33-19-20-34-80)38-47-41-95-64-56(63(83)79(64)57(47)65(84)91-59(44-21-15-13-16-22-44)45-23-17-14-18-24-45)74-62(82)55(77-94-71(8,9)66(85)92-69(2,3)4)54-61(73)96-67(75-54)76-68(86)93-70(5,6)7/h13-18,21-32,35-36,56,59,64H,12,19-20,33-34,37-41H2,1-11H3,(H-,74,75,76,82,86)/p+1/t56-,64-/m1/s1
• InChIKey: OWXHTKPAFYOQJY-KUAZZBLGSA-O
• XLogP: 12.95
• TPSA: 233.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1388.48
LogP ≤ 5	12.95
H-Bond Donors ≤ 5	2
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-3-[[1-[[5-chloro-1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxoquinolin-3-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-7-[[2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-3-[[1-[[5-chloro-1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxoquinolin-3-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-7-[[2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 123293526) is benzhydryl (6R,7R)-3-[[1-[[5-chloro-1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxoquinolin-3-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-7-[[2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7R)-3-[[1-[[5-chloro-1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxoquinolin-3-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-7-[[2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7R)-3-[[1-[[5-chloro-1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxoquinolin-3-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-7-[[2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCn1cc(C[N+]2(CC3=C(C(=O)OC(c4ccccc4)c4ccccc4)N4C(=O)[C@@H](NC(=O)C(=NOC(C)(C)C(=O)OC(C)(C)C)c5nc(NC(=O)OC(C)(C)C)sc5Cl)[C@H]4SC3)CCCC2)c(=O)c2c(Cl)c(OCc3ccc(OC)cc3)c(OCc3ccc(OC)cc3)cc21.

What is the InChIKey of benzhydryl (6R,7R)-3-[[1-[[5-chloro-1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxoquinolin-3-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-7-[[2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is OWXHTKPAFYOQJY-KUAZZBLGSA-O. The full InChI is InChI=1S/C71H77Cl2N7O14S2/c1-12-78-36-46(58(81)52-50(78)35-51(89-39-42-25-29-48(87-10)30-26-42)60(53(52)72)90-40-43-27-31-49(88-11)32-28-43)37-80(33-19-20-34-80)38-47-41-95-64-56(63(83)79(64)57(47)65(84)91-59(44-21-15-13-16-22-44)45-23-17-14-18-24-45)74-62(82)55(77-94-71(8,9)66(85)92-69(2,3)4)54-61(73)96-67(75-54)76-68(86)93-70(5,6)7/h13-18,21-32,35-36,56,59,64H,12,19-20,33-34,37-41H2,1-11H3,(H-,74,75,76,82,86)/p+1/t56-,64-/m1/s1.

What are the key properties of benzhydryl (6R,7R)-3-[[1-[[5-chloro-1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxoquinolin-3-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-7-[[2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7R)-3-[[1-[[5-chloro-1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxoquinolin-3-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-7-[[2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1388.48 g/mol, XLogP of 12.95, 24 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-3-[[1-[[5-chloro-1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxoquinolin-3-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-7-[[2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 123293526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).