tert-butyl 3-[[6-[2-[(Z)-[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]quinolin-2-yl]amino]azetidine-1-carboxylate

C39H52N8O14S2 — CID 130407223

About tert-butyl 3-[[6-[2-[(Z)-[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]quinolin-2-yl]amino]azetidine-1-carboxylate

tert-butyl 3-[[6-[2-[(Z)-[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]quinolin-2-yl]amino]azetidine-1-carboxylate (PubChem CID 130407223) has the molecular formula C39H52N8O14S2 and a molecular weight of 921.02 g/mol. Its IUPAC name is tert-butyl 3-[[6-[2-[(Z)-[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]quinolin-2-yl]amino]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[6-[2-[(Z)-[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]quinolin-2-yl]amino]azetidine-1-carboxylate
• PubChem CID: 130407223
• Molecular Formula: C39H52N8O14S2
• Molecular Weight: 921.02 g/mol
• Exact Mass: 920.30
• IUPAC Name: tert-butyl 3-[[6-[2-[(Z)-[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]quinolin-2-yl]amino]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1nc(/C(=N/OC(COc2ccc3nc(NC4CN(C(=O)OC(C)(C)C)C4)ccc3c2)C(=O)OC(C)(C)C)C(=O)NC2C(=O)N(OS(=O)(=O)O)C2(C)C)cs1
• InChI: InChI=1S/C39H52N8O14S2/c1-36(2,3)57-32(50)26(19-56-23-13-14-24-21(16-23)12-15-27(41-24)40-22-17-46(18-22)35(52)59-38(7,8)9)60-45-28(25-20-62-33(42-25)44-34(51)58-37(4,5)6)30(48)43-29-31(49)47(39(29,10)11)61-63(53,54)55/h12-16,20,22,26,29H,17-19H2,1-11H3,(H,40,41)(H,43,48)(H,42,44,51)(H,53,54,55)/b45-28-
• InChIKey: CCLXUWSZKKYFEH-FWBIGOINSA-N
• XLogP: 4.42
• TPSA: 275.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.02
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-[2-[(Z)-[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]quinolin-2-yl]amino]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[6-[2-[(Z)-[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]quinolin-2-yl]amino]azetidine-1-carboxylate (CID 130407223) is tert-butyl 3-[[6-[2-[(Z)-[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]quinolin-2-yl]amino]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[6-[2-[(Z)-[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]quinolin-2-yl]amino]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[6-[2-[(Z)-[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]quinolin-2-yl]amino]azetidine-1-carboxylate is CC(C)(C)OC(=O)Nc1nc(/C(=N/OC(COc2ccc3nc(NC4CN(C(=O)OC(C)(C)C)C4)ccc3c2)C(=O)OC(C)(C)C)C(=O)NC2C(=O)N(OS(=O)(=O)O)C2(C)C)cs1.

What is the InChIKey of tert-butyl 3-[[6-[2-[(Z)-[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]quinolin-2-yl]amino]azetidine-1-carboxylate?

The InChIKey is CCLXUWSZKKYFEH-FWBIGOINSA-N. The full InChI is InChI=1S/C39H52N8O14S2/c1-36(2,3)57-32(50)26(19-56-23-13-14-24-21(16-23)12-15-27(41-24)40-22-17-46(18-22)35(52)59-38(7,8)9)60-45-28(25-20-62-33(42-25)44-34(51)58-37(4,5)6)30(48)43-29-31(49)47(39(29,10)11)61-63(53,54)55/h12-16,20,22,26,29H,17-19H2,1-11H3,(H,40,41)(H,43,48)(H,42,44,51)(H,53,54,55)/b45-28-.

What are the key properties of tert-butyl 3-[[6-[2-[(Z)-[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]quinolin-2-yl]amino]azetidine-1-carboxylate?

tert-butyl 3-[[6-[2-[(Z)-[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]quinolin-2-yl]amino]azetidine-1-carboxylate has a molecular weight of 921.02 g/mol, XLogP of 4.42, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[6-[2-[(Z)-[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]quinolin-2-yl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 130407223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).