tert-butyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[3-[formyl(sulfooxy)amino]-3-methylbutan-2-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoate

C29H40N8O10S2 — CID 145366278

About tert-butyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[3-[formyl(sulfooxy)amino]-3-methylbutan-2-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoate

tert-butyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[3-[formyl(sulfooxy)amino]-3-methylbutan-2-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoate (PubChem CID 145366278) has the molecular formula C29H40N8O10S2 and a molecular weight of 724.82 g/mol. Its IUPAC name is tert-butyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[3-[formyl(sulfooxy)amino]-3-methylbutan-2-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[3-[formyl(sulfooxy)amino]-3-methylbutan-2-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoate
• PubChem CID: 145366278
• Molecular Formula: C29H40N8O10S2
• Molecular Weight: 724.82 g/mol
• Exact Mass: 724.23
• IUPAC Name: tert-butyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[3-[formyl(sulfooxy)amino]-3-methylbutan-2-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoate
• SMILES: CC(NC(=O)/C(=N\OC(COc1ccc2nc(CC3CNC3)cn2c1)C(=O)OC(C)(C)C)c1csc(N)n1)C(C)(C)N(C=O)OS(=O)(=O)O
• InChI: InChI=1S/C29H40N8O10S2/c1-17(29(5,6)37(16-38)47-49(41,42)43)32-25(39)24(21-15-48-27(30)34-21)35-46-22(26(40)45-28(2,3)4)14-44-20-7-8-23-33-19(12-36(23)13-20)9-18-10-31-11-18/h7-8,12-13,15-18,22,31H,9-11,14H2,1-6H3,(H2,30,34)(H,32,39)(H,41,42,43)/b35-24-
• InChIKey: RDIUCGIGHWKCEV-BGDIREAQSA-N
• XLogP: 1.12
• TPSA: 238.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.82
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[3-[formyl(sulfooxy)amino]-3-methylbutan-2-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoate?

The IUPAC name of tert-butyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[3-[formyl(sulfooxy)amino]-3-methylbutan-2-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoate (CID 145366278) is tert-butyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[3-[formyl(sulfooxy)amino]-3-methylbutan-2-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoate.

What is the SMILES notation for tert-butyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[3-[formyl(sulfooxy)amino]-3-methylbutan-2-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoate?

The canonical SMILES for tert-butyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[3-[formyl(sulfooxy)amino]-3-methylbutan-2-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoate is CC(NC(=O)/C(=N\OC(COc1ccc2nc(CC3CNC3)cn2c1)C(=O)OC(C)(C)C)c1csc(N)n1)C(C)(C)N(C=O)OS(=O)(=O)O.

What is the InChIKey of tert-butyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[3-[formyl(sulfooxy)amino]-3-methylbutan-2-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoate?

The InChIKey is RDIUCGIGHWKCEV-BGDIREAQSA-N. The full InChI is InChI=1S/C29H40N8O10S2/c1-17(29(5,6)37(16-38)47-49(41,42)43)32-25(39)24(21-15-48-27(30)34-21)35-46-22(26(40)45-28(2,3)4)14-44-20-7-8-23-33-19(12-36(23)13-20)9-18-10-31-11-18/h7-8,12-13,15-18,22,31H,9-11,14H2,1-6H3,(H2,30,34)(H,32,39)(H,41,42,43)/b35-24-.

What are the key properties of tert-butyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[3-[formyl(sulfooxy)amino]-3-methylbutan-2-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoate?

tert-butyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[3-[formyl(sulfooxy)amino]-3-methylbutan-2-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoate has a molecular weight of 724.82 g/mol, XLogP of 1.12, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[3-[formyl(sulfooxy)amino]-3-methylbutan-2-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoate is sourced from PubChem (CID 145366278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).