benzhydryl (6R,7R)-3-[[1-[[1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxocinnolin-3-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-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]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;methane

C71H83N8O14S2+ — CID 172916916

About benzhydryl (6R,7R)-3-[[1-[[1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxocinnolin-3-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-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]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;methane

benzhydryl (6R,7R)-3-[[1-[[1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxocinnolin-3-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-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]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;methane (PubChem CID 172916916) has the molecular formula C71H83N8O14S2+ and a molecular weight of 1336.62 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-[[1-[[1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxocinnolin-3-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-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]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;methane.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-3-[[1-[[1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxocinnolin-3-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-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]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;methane
• PubChem CID: 172916916
• Molecular Formula: C71H83N8O14S2+
• Molecular Weight: 1336.62 g/mol
• Exact Mass: 1335.55
• IUPAC Name: benzhydryl (6R,7R)-3-[[1-[[1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxocinnolin-3-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-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]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;methane
• SMILES: C.CCn1nc(C[N+]2(CC3=C(C(=O)OC(c4ccccc4)c4ccccc4)N4C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c5csc(NC(=O)OC(C)(C)C)n5)[C@H]4SC3)CCCC2)c(=O)c2cc(OCc3ccc(OC)cc3)c(OCc3ccc(OC)cc3)cc21
• InChI: InChI=1S/C70H78N8O14S2.CH4/c1-12-76-53-36-55(88-40-44-27-31-49(86-11)32-28-44)54(87-39-43-25-29-48(85-10)30-26-43)35-50(53)59(79)51(74-76)38-78(33-19-20-34-78)37-47-41-93-63-57(62(81)77(63)58(47)64(82)89-60(45-21-15-13-16-22-45)46-23-17-14-18-24-46)72-61(80)56(75-92-70(8,9)65(83)90-68(2,3)4)52-42-94-66(71-52)73-67(84)91-69(5,6)7;/h13-18,21-32,35-36,42,57,60,63H,12,19-20,33-34,37-41H2,1-11H3,(H-,71,72,73,80,84);1H4/p+1/b75-56-;/t57-,63-;/m1./s1
• InChIKey: YCPFOCOMWLAWOM-MIJHBWFJSA-O
• XLogP: 11.67
• TPSA: 246.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1336.62
LogP ≤ 5	11.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

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-[[1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxocinnolin-3-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-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]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;methane?

The IUPAC name of benzhydryl (6R,7R)-3-[[1-[[1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxocinnolin-3-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-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]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;methane (CID 172916916) is benzhydryl (6R,7R)-3-[[1-[[1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxocinnolin-3-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-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]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;methane.

What is the SMILES notation for benzhydryl (6R,7R)-3-[[1-[[1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxocinnolin-3-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-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]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;methane?

The canonical SMILES for benzhydryl (6R,7R)-3-[[1-[[1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxocinnolin-3-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-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]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;methane is C.CCn1nc(C[N+]2(CC3=C(C(=O)OC(c4ccccc4)c4ccccc4)N4C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c5csc(NC(=O)OC(C)(C)C)n5)[C@H]4SC3)CCCC2)c(=O)c2cc(OCc3ccc(OC)cc3)c(OCc3ccc(OC)cc3)cc21.

What is the InChIKey of benzhydryl (6R,7R)-3-[[1-[[1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxocinnolin-3-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-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]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;methane?

The InChIKey is YCPFOCOMWLAWOM-MIJHBWFJSA-O. The full InChI is InChI=1S/C70H78N8O14S2.CH4/c1-12-76-53-36-55(88-40-44-27-31-49(86-11)32-28-44)54(87-39-43-25-29-48(85-10)30-26-43)35-50(53)59(79)51(74-76)38-78(33-19-20-34-78)37-47-41-93-63-57(62(81)77(63)58(47)64(82)89-60(45-21-15-13-16-22-45)46-23-17-14-18-24-46)72-61(80)56(75-92-70(8,9)65(83)90-68(2,3)4)52-42-94-66(71-52)73-67(84)91-69(5,6)7;/h13-18,21-32,35-36,42,57,60,63H,12,19-20,33-34,37-41H2,1-11H3,(H-,71,72,73,80,84);1H4/p+1/b75-56-;/t57-,63-;/m1./s1.

What are the key properties of benzhydryl (6R,7R)-3-[[1-[[1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxocinnolin-3-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-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]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;methane?

benzhydryl (6R,7R)-3-[[1-[[1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxocinnolin-3-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-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]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;methane has a molecular weight of 1336.62 g/mol, XLogP of 11.67, 24 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-3-[[1-[[1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxocinnolin-3-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-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]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;methane is sourced from PubChem (CID 172916916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).