tert-butyl (3S)-3-[N'-[[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]methyl]carbamimidoyl]piperidine-1-carboxylate

C50H62N8O14S2 — CID 164578814

About tert-butyl (3S)-3-[N'-[[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]methyl]carbamimidoyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[N'-[[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]methyl]carbamimidoyl]piperidine-1-carboxylate (PubChem CID 164578814) has the molecular formula C50H62N8O14S2 and a molecular weight of 1063.22 g/mol. Its IUPAC name is tert-butyl (3S)-3-[N'-[[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]methyl]carbamimidoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[N'-[[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]methyl]carbamimidoyl]piperidine-1-carboxylate
• PubChem CID: 164578814
• Molecular Formula: C50H62N8O14S2
• Molecular Weight: 1063.22 g/mol
• Exact Mass: 1062.38
• IUPAC Name: tert-butyl (3S)-3-[N'-[[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]methyl]carbamimidoyl]piperidine-1-carboxylate
• SMILES: Cc1sc(NC(=O)OC(C)(C)C)nc1/C(=N/O[C@@H](COc1ccc(C/N=C(\N)[C@H]2CCCN(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/C50H62N8O14S2/c1-30-37(53-45(73-30)55-46(62)69-48(2,3)4)38(42(59)54-40-43(60)58(50(40,8)9)72-74(64,65)66)56-71-36(44(61)68-39(32-17-12-10-13-18-32)33-19-14-11-15-20-33)29-67-35-24-22-31(23-25-35)27-52-41(51)34-21-16-26-57(28-34)47(63)70-49(5,6)7/h10-15,17-20,22-25,34,36,39-40H,16,21,26-29H2,1-9H3,(H2,51,52)(H,54,59)(H,53,55,62)(H,64,65,66)/b56-38-/t34-,36-,40+/m0/s1
• InChIKey: VCJPXHNUGITMEI-VJOSPIDXSA-N
• XLogP: 6.64
• TPSA: 289.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.22
LogP ≤ 5	6.64
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 (3S)-3-[N'-[[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]methyl]carbamimidoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[N'-[[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]methyl]carbamimidoyl]piperidine-1-carboxylate (CID 164578814) is tert-butyl (3S)-3-[N'-[[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]methyl]carbamimidoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[N'-[[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]methyl]carbamimidoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[N'-[[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]methyl]carbamimidoyl]piperidine-1-carboxylate is Cc1sc(NC(=O)OC(C)(C)C)nc1/C(=N/O[C@@H](COc1ccc(C/N=C(\N)[C@H]2CCCN(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 (3S)-3-[N'-[[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]methyl]carbamimidoyl]piperidine-1-carboxylate?

The InChIKey is VCJPXHNUGITMEI-VJOSPIDXSA-N. The full InChI is InChI=1S/C50H62N8O14S2/c1-30-37(53-45(73-30)55-46(62)69-48(2,3)4)38(42(59)54-40-43(60)58(50(40,8)9)72-74(64,65)66)56-71-36(44(61)68-39(32-17-12-10-13-18-32)33-19-14-11-15-20-33)29-67-35-24-22-31(23-25-35)27-52-41(51)34-21-16-26-57(28-34)47(63)70-49(5,6)7/h10-15,17-20,22-25,34,36,39-40H,16,21,26-29H2,1-9H3,(H2,51,52)(H,54,59)(H,53,55,62)(H,64,65,66)/b56-38-/t34-,36-,40+/m0/s1.

What are the key properties of tert-butyl (3S)-3-[N'-[[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]methyl]carbamimidoyl]piperidine-1-carboxylate?

tert-butyl (3S)-3-[N'-[[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]methyl]carbamimidoyl]piperidine-1-carboxylate has a molecular weight of 1063.22 g/mol, XLogP of 6.64, 18 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[N'-[[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]methyl]carbamimidoyl]piperidine-1-carboxylate is sourced from PubChem (CID 164578814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).