benzhydryl 1-[(E)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1-methylpyridin-1-ium-3-yl)methyl]amino]methyl]triazol-2-yl]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylate

C46H53N10O9S+ — CID 118379358

About benzhydryl 1-[(E)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1-methylpyridin-1-ium-3-yl)methyl]amino]methyl]triazol-2-yl]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylate

benzhydryl 1-[(E)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1-methylpyridin-1-ium-3-yl)methyl]amino]methyl]triazol-2-yl]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylate (PubChem CID 118379358) has the molecular formula C46H53N10O9S+ and a molecular weight of 922.06 g/mol. Its IUPAC name is benzhydryl 1-[(E)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1-methylpyridin-1-ium-3-yl)methyl]amino]methyl]triazol-2-yl]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: benzhydryl 1-[(E)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1-methylpyridin-1-ium-3-yl)methyl]amino]methyl]triazol-2-yl]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylate
• PubChem CID: 118379358
• Molecular Formula: C46H53N10O9S+
• Molecular Weight: 922.06 g/mol
• Exact Mass: 921.37
• IUPAC Name: benzhydryl 1-[(E)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1-methylpyridin-1-ium-3-yl)methyl]amino]methyl]triazol-2-yl]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylate
• SMILES: C[n+]1cccc(CN(Cc2cnn(C[C@H]3NC(=O)[C@H]3NC(=O)/C(=N/OC3(C(=O)OC(c4ccccc4)c4ccccc4)CC3)c3csc(NC(=O)OC(C)(C)C)n3)n2)C(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C46H52N10O9S/c1-44(2,3)63-42(60)51-41-49-34(28-66-41)36(53-65-46(20-21-46)40(59)62-37(30-16-10-8-11-17-30)31-18-12-9-13-19-31)39(58)50-35-33(48-38(35)57)27-56-47-23-32(52-56)26-55(43(61)64-45(4,5)6)25-29-15-14-22-54(7)24-29/h8-19,22-24,28,33,35,37H,20-21,25-27H2,1-7H3,(H2-,48,49,50,51,57,58,60)/p+1/b53-36+/t33-,35+/m1/s1
• InChIKey: WZTNMAAGZCJXEQ-XYBCXDCTSA-O
• XLogP: 5.11
• TPSA: 221.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.06
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl 1-[(E)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1-methylpyridin-1-ium-3-yl)methyl]amino]methyl]triazol-2-yl]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylate?

The IUPAC name of benzhydryl 1-[(E)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1-methylpyridin-1-ium-3-yl)methyl]amino]methyl]triazol-2-yl]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylate (CID 118379358) is benzhydryl 1-[(E)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1-methylpyridin-1-ium-3-yl)methyl]amino]methyl]triazol-2-yl]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylate.

What is the SMILES notation for benzhydryl 1-[(E)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1-methylpyridin-1-ium-3-yl)methyl]amino]methyl]triazol-2-yl]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylate?

The canonical SMILES for benzhydryl 1-[(E)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1-methylpyridin-1-ium-3-yl)methyl]amino]methyl]triazol-2-yl]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylate is C[n+]1cccc(CN(Cc2cnn(C[C@H]3NC(=O)[C@H]3NC(=O)/C(=N/OC3(C(=O)OC(c4ccccc4)c4ccccc4)CC3)c3csc(NC(=O)OC(C)(C)C)n3)n2)C(=O)OC(C)(C)C)c1.

What is the InChIKey of benzhydryl 1-[(E)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1-methylpyridin-1-ium-3-yl)methyl]amino]methyl]triazol-2-yl]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylate?

The InChIKey is WZTNMAAGZCJXEQ-XYBCXDCTSA-O. The full InChI is InChI=1S/C46H52N10O9S/c1-44(2,3)63-42(60)51-41-49-34(28-66-41)36(53-65-46(20-21-46)40(59)62-37(30-16-10-8-11-17-30)31-18-12-9-13-19-31)39(58)50-35-33(48-38(35)57)27-56-47-23-32(52-56)26-55(43(61)64-45(4,5)6)25-29-15-14-22-54(7)24-29/h8-19,22-24,28,33,35,37H,20-21,25-27H2,1-7H3,(H2-,48,49,50,51,57,58,60)/p+1/b53-36+/t33-,35+/m1/s1.

What are the key properties of benzhydryl 1-[(E)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1-methylpyridin-1-ium-3-yl)methyl]amino]methyl]triazol-2-yl]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylate?

benzhydryl 1-[(E)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1-methylpyridin-1-ium-3-yl)methyl]amino]methyl]triazol-2-yl]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylate has a molecular weight of 922.06 g/mol, XLogP of 5.11, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 1-[(E)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1-methylpyridin-1-ium-3-yl)methyl]amino]methyl]triazol-2-yl]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylate is sourced from PubChem (CID 118379358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).