benzhydryl (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[5-[[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]tetrazol-2-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate

C62H65ClN10O14S2 — CID 153349461

About benzhydryl (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[5-[[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]tetrazol-2-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate

benzhydryl (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[5-[[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]tetrazol-2-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 153349461) has the molecular formula C62H65ClN10O14S2 and a molecular weight of 1273.84 g/mol. Its IUPAC name is benzhydryl (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[5-[[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]tetrazol-2-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[5-[[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]tetrazol-2-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
• PubChem CID: 153349461
• Molecular Formula: C62H65ClN10O14S2
• Molecular Weight: 1273.84 g/mol
• Exact Mass: 1272.38
• IUPAC Name: benzhydryl (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[5-[[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]tetrazol-2-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
• SMILES: COc1ccc(COc2ccc(C(=O)N(Cc3nnn([C@]4(C(=O)OC(c5ccccc5)c5ccccc5)CN5C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c6csc(N)n6)[C@H]5S4)n3)C(=O)OC(C)(C)C)c(Cl)c2OCc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C62H65ClN10O14S2/c1-59(2,3)85-55(77)61(7,8)87-69-47(43-34-88-57(64)65-43)51(74)66-48-53(76)72-35-62(89-54(48)72,56(78)84-49(38-17-13-11-14-18-38)39-19-15-12-16-20-39)73-68-45(67-70-73)31-71(58(79)86-60(4,5)6)52(75)42-29-30-44(82-32-36-21-25-40(80-9)26-22-36)50(46(42)63)83-33-37-23-27-41(81-10)28-24-37/h11-30,34,48-49,54H,31-33,35H2,1-10H3,(H2,64,65)(H,66,74)/b69-47-/t48-,54-,62-/m1/s1
• InChIKey: QEFUBMLFZAWOFP-OCUDSODUSA-N
• XLogP: 9.04
• TPSA: 289.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 22
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1273.84
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

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'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[5-[[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]tetrazol-2-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?

The IUPAC name of benzhydryl (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[5-[[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]tetrazol-2-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate (CID 153349461) is benzhydryl (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[5-[[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]tetrazol-2-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate.

What is the SMILES notation for benzhydryl (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[5-[[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]tetrazol-2-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?

The canonical SMILES for benzhydryl (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[5-[[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]tetrazol-2-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate is COc1ccc(COc2ccc(C(=O)N(Cc3nnn([C@]4(C(=O)OC(c5ccccc5)c5ccccc5)CN5C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c6csc(N)n6)[C@H]5S4)n3)C(=O)OC(C)(C)C)c(Cl)c2OCc2ccc(OC)cc2)cc1.

What is the InChIKey of benzhydryl (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[5-[[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]tetrazol-2-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?

The InChIKey is QEFUBMLFZAWOFP-OCUDSODUSA-N. The full InChI is InChI=1S/C62H65ClN10O14S2/c1-59(2,3)85-55(77)61(7,8)87-69-47(43-34-88-57(64)65-43)51(74)66-48-53(76)72-35-62(89-54(48)72,56(78)84-49(38-17-13-11-14-18-38)39-19-15-12-16-20-39)73-68-45(67-70-73)31-71(58(79)86-60(4,5)6)52(75)42-29-30-44(82-32-36-21-25-40(80-9)26-22-36)50(46(42)63)83-33-37-23-27-41(81-10)28-24-37/h11-30,34,48-49,54H,31-33,35H2,1-10H3,(H2,64,65)(H,66,74)/b69-47-/t48-,54-,62-/m1/s1.

What are the key properties of benzhydryl (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[5-[[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]tetrazol-2-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?

benzhydryl (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[5-[[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]tetrazol-2-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 1273.84 g/mol, XLogP of 9.04, 22 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[5-[[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]tetrazol-2-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 153349461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).