tert-butyl 4-[[amino-[4-[(2S)-3-benzhydryloxy-2-[(E)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S,4R)-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxy-3-oxopropoxy]phenyl]methylidene]amino]piperidine-1-carboxylate

C49H57N11O10S — CID 131733758

About tert-butyl 4-[[amino-[4-[(2S)-3-benzhydryloxy-2-[(E)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S,4R)-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxy-3-oxopropoxy]phenyl]methylidene]amino]piperidine-1-carboxylate

tert-butyl 4-[[amino-[4-[(2S)-3-benzhydryloxy-2-[(E)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S,4R)-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxy-3-oxopropoxy]phenyl]methylidene]amino]piperidine-1-carboxylate (PubChem CID 131733758) has the molecular formula C49H57N11O10S and a molecular weight of 992.13 g/mol. Its IUPAC name is tert-butyl 4-[[amino-[4-[(2S)-3-benzhydryloxy-2-[(E)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S,4R)-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxy-3-oxopropoxy]phenyl]methylidene]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[amino-[4-[(2S)-3-benzhydryloxy-2-[(E)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S,4R)-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxy-3-oxopropoxy]phenyl]methylidene]amino]piperidine-1-carboxylate
• PubChem CID: 131733758
• Molecular Formula: C49H57N11O10S
• Molecular Weight: 992.13 g/mol
• Exact Mass: 991.40
• IUPAC Name: tert-butyl 4-[[amino-[4-[(2S)-3-benzhydryloxy-2-[(E)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S,4R)-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxy-3-oxopropoxy]phenyl]methylidene]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1nc(/C(=N\O[C@@H](COc2ccc(/C(N)=N/C3CCN(C(=O)OC(C)(C)C)CC3)cc2)C(=O)OC(c2ccccc2)c2ccccc2)C(=O)N[C@@H]2C(=O)N[C@@H]2Cn2cncn2)cs1
• InChI: InChI=1S/C49H57N11O10S/c1-48(2,3)68-46(64)57-45-55-36(27-71-45)39(43(62)56-38-35(54-42(38)61)25-60-29-51-28-52-60)58-70-37(44(63)67-40(30-13-9-7-10-14-30)31-15-11-8-12-16-31)26-66-34-19-17-32(18-20-34)41(50)53-33-21-23-59(24-22-33)47(65)69-49(4,5)6/h7-20,27-29,33,35,37-38,40H,21-26H2,1-6H3,(H2,50,53)(H,54,61)(H,56,62)(H,55,57,64)/b58-39+/t35-,37+,38+/m1/s1
• InChIKey: KPXRKUOHKCNHOY-RDKUPTPYSA-N
• XLogP: 5.37
• TPSA: 265.17 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	992.13
LogP ≤ 5	5.37
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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[amino-[4-[(2S)-3-benzhydryloxy-2-[(E)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S,4R)-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxy-3-oxopropoxy]phenyl]methylidene]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[amino-[4-[(2S)-3-benzhydryloxy-2-[(E)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S,4R)-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxy-3-oxopropoxy]phenyl]methylidene]amino]piperidine-1-carboxylate (CID 131733758) is tert-butyl 4-[[amino-[4-[(2S)-3-benzhydryloxy-2-[(E)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S,4R)-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxy-3-oxopropoxy]phenyl]methylidene]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[amino-[4-[(2S)-3-benzhydryloxy-2-[(E)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S,4R)-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxy-3-oxopropoxy]phenyl]methylidene]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[amino-[4-[(2S)-3-benzhydryloxy-2-[(E)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S,4R)-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxy-3-oxopropoxy]phenyl]methylidene]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)Nc1nc(/C(=N\O[C@@H](COc2ccc(/C(N)=N/C3CCN(C(=O)OC(C)(C)C)CC3)cc2)C(=O)OC(c2ccccc2)c2ccccc2)C(=O)N[C@@H]2C(=O)N[C@@H]2Cn2cncn2)cs1.

What is the InChIKey of tert-butyl 4-[[amino-[4-[(2S)-3-benzhydryloxy-2-[(E)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S,4R)-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxy-3-oxopropoxy]phenyl]methylidene]amino]piperidine-1-carboxylate?

The InChIKey is KPXRKUOHKCNHOY-RDKUPTPYSA-N. The full InChI is InChI=1S/C49H57N11O10S/c1-48(2,3)68-46(64)57-45-55-36(27-71-45)39(43(62)56-38-35(54-42(38)61)25-60-29-51-28-52-60)58-70-37(44(63)67-40(30-13-9-7-10-14-30)31-15-11-8-12-16-31)26-66-34-19-17-32(18-20-34)41(50)53-33-21-23-59(24-22-33)47(65)69-49(4,5)6/h7-20,27-29,33,35,37-38,40H,21-26H2,1-6H3,(H2,50,53)(H,54,61)(H,56,62)(H,55,57,64)/b58-39+/t35-,37+,38+/m1/s1.

What are the key properties of tert-butyl 4-[[amino-[4-[(2S)-3-benzhydryloxy-2-[(E)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S,4R)-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxy-3-oxopropoxy]phenyl]methylidene]amino]piperidine-1-carboxylate?

tert-butyl 4-[[amino-[4-[(2S)-3-benzhydryloxy-2-[(E)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S,4R)-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxy-3-oxopropoxy]phenyl]methylidene]amino]piperidine-1-carboxylate has a molecular weight of 992.13 g/mol, XLogP of 5.37, 17 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[amino-[4-[(2S)-3-benzhydryloxy-2-[(E)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S,4R)-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxy-3-oxopropoxy]phenyl]methylidene]amino]piperidine-1-carboxylate is sourced from PubChem (CID 131733758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).