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-[(2S)-3-[[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methoxypropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate

C65H71ClN6O16S3 — CID 142554374

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-[(2S)-3-[[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methoxypropyl]sulfanyl-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-[(2S)-3-[[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methoxypropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 142554374) has the molecular formula C65H71ClN6O16S3 and a molecular weight of 1323.96 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-[(2S)-3-[[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methoxypropyl]sulfanyl-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-[(2S)-3-[[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methoxypropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
• PubChem CID: 142554374
• Molecular Formula: C65H71ClN6O16S3
• Molecular Weight: 1323.96 g/mol
• Exact Mass: 1322.38
• 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-[(2S)-3-[[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methoxypropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
• SMILES: COc1ccc(COc2ccc(C(=O)C(=O)N(C[C@@H](CS[C@]3(C(=O)OC(c4ccccc4)c4ccccc4)CN4C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c5csc(N)n5)[C@H]4S3)OC)C(=O)OC(C)(C)C)c(Cl)c2OCc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C65H71ClN6O16S3/c1-62(2,3)86-58(77)64(7,8)88-70-49(46-36-89-60(67)68-46)54(74)69-50-55(75)72-37-65(91-57(50)72,59(78)85-52(40-18-14-12-15-19-40)41-20-16-13-17-21-41)90-35-44(82-11)32-71(61(79)87-63(4,5)6)56(76)51(73)45-30-31-47(83-33-38-22-26-42(80-9)27-23-38)53(48(45)66)84-34-39-24-28-43(81-10)29-25-39/h12-31,36,44,50,52,57H,32-35,37H2,1-11H3,(H2,67,68)(H,69,74)/b70-49-/t44-,50+,57+,65+/m0/s1
• InChIKey: MBDAJMTZKMNETA-QOUOGFMASA-N
• XLogP: 10.22
• TPSA: 272.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1323.96
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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-[(2S)-3-[[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methoxypropyl]sulfanyl-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-[(2S)-3-[[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methoxypropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate (CID 142554374) 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-[(2S)-3-[[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methoxypropyl]sulfanyl-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-[(2S)-3-[[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methoxypropyl]sulfanyl-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-[(2S)-3-[[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methoxypropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate is COc1ccc(COc2ccc(C(=O)C(=O)N(C[C@@H](CS[C@]3(C(=O)OC(c4ccccc4)c4ccccc4)CN4C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c5csc(N)n5)[C@H]4S3)OC)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-[(2S)-3-[[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methoxypropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?

The InChIKey is MBDAJMTZKMNETA-QOUOGFMASA-N. The full InChI is InChI=1S/C65H71ClN6O16S3/c1-62(2,3)86-58(77)64(7,8)88-70-49(46-36-89-60(67)68-46)54(74)69-50-55(75)72-37-65(91-57(50)72,59(78)85-52(40-18-14-12-15-19-40)41-20-16-13-17-21-41)90-35-44(82-11)32-71(61(79)87-63(4,5)6)56(76)51(73)45-30-31-47(83-33-38-22-26-42(80-9)27-23-38)53(48(45)66)84-34-39-24-28-43(81-10)29-25-39/h12-31,36,44,50,52,57H,32-35,37H2,1-11H3,(H2,67,68)(H,69,74)/b70-49-/t44-,50+,57+,65+/m0/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-[(2S)-3-[[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methoxypropyl]sulfanyl-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-[(2S)-3-[[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methoxypropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 1323.96 g/mol, XLogP of 10.22, 26 rotatable bonds, 2 hydrogen bond donors, and 22 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-[(2S)-3-[[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methoxypropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 142554374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).