tert-butyl 4-[[6-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxyethoxy]isoquinolin-1-yl]amino]piperidine-1-carboxylate

C37H49N7O12S2 — CID 172953395

About tert-butyl 4-[[6-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxyethoxy]isoquinolin-1-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[6-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxyethoxy]isoquinolin-1-yl]amino]piperidine-1-carboxylate (PubChem CID 172953395) has the molecular formula C37H49N7O12S2 and a molecular weight of 847.97 g/mol. Its IUPAC name is tert-butyl 4-[[6-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxyethoxy]isoquinolin-1-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[6-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxyethoxy]isoquinolin-1-yl]amino]piperidine-1-carboxylate
• PubChem CID: 172953395
• Molecular Formula: C37H49N7O12S2
• Molecular Weight: 847.97 g/mol
• Exact Mass: 847.29
• IUPAC Name: tert-butyl 4-[[6-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxyethoxy]isoquinolin-1-yl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1nc(/C(=N/OCCOc2ccc3c(NC4CCN(C(=O)OC(C)(C)C)CC4)nccc3c2)C(=O)C[C@@H]2C(=O)N(OS(=O)(=O)O)C2(C)C)cs1
• InChI: InChI=1S/C37H49N7O12S2/c1-35(2,3)54-33(47)41-32-40-27(21-57-32)29(28(45)20-26-31(46)44(37(26,7)8)56-58(49,50)51)42-53-18-17-52-24-9-10-25-22(19-24)11-14-38-30(25)39-23-12-15-43(16-13-23)34(48)55-36(4,5)6/h9-11,14,19,21,23,26H,12-13,15-18,20H2,1-8H3,(H,38,39)(H,40,41,47)(H,49,50,51)/b42-29-/t26-/m1/s1
• InChIKey: MDDKHGRECWWGQR-LQVUNKSKSA-N
• XLogP: 5.58
• TPSA: 237.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.97
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 4-[[6-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxyethoxy]isoquinolin-1-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[6-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxyethoxy]isoquinolin-1-yl]amino]piperidine-1-carboxylate (CID 172953395) is tert-butyl 4-[[6-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxyethoxy]isoquinolin-1-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[6-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxyethoxy]isoquinolin-1-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[6-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxyethoxy]isoquinolin-1-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)Nc1nc(/C(=N/OCCOc2ccc3c(NC4CCN(C(=O)OC(C)(C)C)CC4)nccc3c2)C(=O)C[C@@H]2C(=O)N(OS(=O)(=O)O)C2(C)C)cs1.

What is the InChIKey of tert-butyl 4-[[6-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxyethoxy]isoquinolin-1-yl]amino]piperidine-1-carboxylate?

The InChIKey is MDDKHGRECWWGQR-LQVUNKSKSA-N. The full InChI is InChI=1S/C37H49N7O12S2/c1-35(2,3)54-33(47)41-32-40-27(21-57-32)29(28(45)20-26-31(46)44(37(26,7)8)56-58(49,50)51)42-53-18-17-52-24-9-10-25-22(19-24)11-14-38-30(25)39-23-12-15-43(16-13-23)34(48)55-36(4,5)6/h9-11,14,19,21,23,26H,12-13,15-18,20H2,1-8H3,(H,38,39)(H,40,41,47)(H,49,50,51)/b42-29-/t26-/m1/s1.

What are the key properties of tert-butyl 4-[[6-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxyethoxy]isoquinolin-1-yl]amino]piperidine-1-carboxylate?

tert-butyl 4-[[6-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxyethoxy]isoquinolin-1-yl]amino]piperidine-1-carboxylate has a molecular weight of 847.97 g/mol, XLogP of 5.58, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[6-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxyethoxy]isoquinolin-1-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 172953395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).