tert-butyl 3-[[amino-[4-[(2S)-3-benzhydryloxy-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-oxopropoxy]phenyl]methylidene]amino]azetidine-1-carboxylate

C47H56N8O14S2 — CID 168737567

About tert-butyl 3-[[amino-[4-[(2S)-3-benzhydryloxy-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-oxopropoxy]phenyl]methylidene]amino]azetidine-1-carboxylate

tert-butyl 3-[[amino-[4-[(2S)-3-benzhydryloxy-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-oxopropoxy]phenyl]methylidene]amino]azetidine-1-carboxylate (PubChem CID 168737567) has the molecular formula C47H56N8O14S2 and a molecular weight of 1021.14 g/mol. Its IUPAC name is tert-butyl 3-[[amino-[4-[(2S)-3-benzhydryloxy-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-oxopropoxy]phenyl]methylidene]amino]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[amino-[4-[(2S)-3-benzhydryloxy-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-oxopropoxy]phenyl]methylidene]amino]azetidine-1-carboxylate
• PubChem CID: 168737567
• Molecular Formula: C47H56N8O14S2
• Molecular Weight: 1021.14 g/mol
• Exact Mass: 1020.34
• IUPAC Name: tert-butyl 3-[[amino-[4-[(2S)-3-benzhydryloxy-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-oxopropoxy]phenyl]methylidene]amino]azetidine-1-carboxylate
• SMILES: Cc1sc(NC(=O)OC(C)(C)C)nc1/C(=N/O[C@@H](COc1ccc(/C(N)=N/C2CN(C(=O)OC(C)(C)C)C2)cc1)C(=O)OC(c1ccccc1)c1ccccc1)C(=O)N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C
• InChI: InChI=1S/C47H56N8O14S2/c1-27-34(50-42(70-27)52-43(59)66-45(2,3)4)35(39(56)51-37-40(57)55(47(37,8)9)69-71(61,62)63)53-68-33(41(58)65-36(28-16-12-10-13-17-28)29-18-14-11-15-19-29)26-64-32-22-20-30(21-23-32)38(48)49-31-24-54(25-31)44(60)67-46(5,6)7/h10-23,31,33,36-37H,24-26H2,1-9H3,(H2,48,49)(H,51,56)(H,50,52,59)(H,61,62,63)/b53-35-/t33-,37+/m0/s1
• InChIKey: LEUPFHYONIJKMR-JHRPQHDASA-N
• XLogP: 5.46
• TPSA: 289.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.14
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[amino-[4-[(2S)-3-benzhydryloxy-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-oxopropoxy]phenyl]methylidene]amino]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[amino-[4-[(2S)-3-benzhydryloxy-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-oxopropoxy]phenyl]methylidene]amino]azetidine-1-carboxylate (CID 168737567) is tert-butyl 3-[[amino-[4-[(2S)-3-benzhydryloxy-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-oxopropoxy]phenyl]methylidene]amino]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[amino-[4-[(2S)-3-benzhydryloxy-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-oxopropoxy]phenyl]methylidene]amino]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[amino-[4-[(2S)-3-benzhydryloxy-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-oxopropoxy]phenyl]methylidene]amino]azetidine-1-carboxylate is Cc1sc(NC(=O)OC(C)(C)C)nc1/C(=N/O[C@@H](COc1ccc(/C(N)=N/C2CN(C(=O)OC(C)(C)C)C2)cc1)C(=O)OC(c1ccccc1)c1ccccc1)C(=O)N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C.

What is the InChIKey of tert-butyl 3-[[amino-[4-[(2S)-3-benzhydryloxy-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-oxopropoxy]phenyl]methylidene]amino]azetidine-1-carboxylate?

The InChIKey is LEUPFHYONIJKMR-JHRPQHDASA-N. The full InChI is InChI=1S/C47H56N8O14S2/c1-27-34(50-42(70-27)52-43(59)66-45(2,3)4)35(39(56)51-37-40(57)55(47(37,8)9)69-71(61,62)63)53-68-33(41(58)65-36(28-16-12-10-13-17-28)29-18-14-11-15-19-29)26-64-32-22-20-30(21-23-32)38(48)49-31-24-54(25-31)44(60)67-46(5,6)7/h10-23,31,33,36-37H,24-26H2,1-9H3,(H2,48,49)(H,51,56)(H,50,52,59)(H,61,62,63)/b53-35-/t33-,37+/m0/s1.

What are the key properties of tert-butyl 3-[[amino-[4-[(2S)-3-benzhydryloxy-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-oxopropoxy]phenyl]methylidene]amino]azetidine-1-carboxylate?

tert-butyl 3-[[amino-[4-[(2S)-3-benzhydryloxy-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-oxopropoxy]phenyl]methylidene]amino]azetidine-1-carboxylate has a molecular weight of 1021.14 g/mol, XLogP of 5.46, 17 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[amino-[4-[(2S)-3-benzhydryloxy-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-oxopropoxy]phenyl]methylidene]amino]azetidine-1-carboxylate is sourced from PubChem (CID 168737567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).