tert-butyl N-[4-[(Z)-C-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)carbamoyl]-N-[1-[6-[N'-[(5R)-5-hydroxypyrrolidin-3-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxy]carbonimidoyl]-1,3-thiazol-2-yl]carbamate;formic acid

C32H44N8O13S2 — CID 168891680

About tert-butyl N-[4-[(Z)-C-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)carbamoyl]-N-[1-[6-[N'-[(5R)-5-hydroxypyrrolidin-3-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxy]carbonimidoyl]-1,3-thiazol-2-yl]carbamate;formic acid

tert-butyl N-[4-[(Z)-C-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)carbamoyl]-N-[1-[6-[N'-[(5R)-5-hydroxypyrrolidin-3-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxy]carbonimidoyl]-1,3-thiazol-2-yl]carbamate;formic acid (PubChem CID 168891680) has the molecular formula C32H44N8O13S2 and a molecular weight of 812.88 g/mol. Its IUPAC name is tert-butyl N-[4-[(Z)-C-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)carbamoyl]-N-[1-[6-[N'-[(5R)-5-hydroxypyrrolidin-3-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxy]carbonimidoyl]-1,3-thiazol-2-yl]carbamate;formic acid.

Molecular Properties

• Compound Name: tert-butyl N-[4-[(Z)-C-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)carbamoyl]-N-[1-[6-[N'-[(5R)-5-hydroxypyrrolidin-3-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxy]carbonimidoyl]-1,3-thiazol-2-yl]carbamate;formic acid
• PubChem CID: 168891680
• Molecular Formula: C32H44N8O13S2
• Molecular Weight: 812.88 g/mol
• Exact Mass: 812.25
• IUPAC Name: tert-butyl N-[4-[(Z)-C-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)carbamoyl]-N-[1-[6-[N'-[(5R)-5-hydroxypyrrolidin-3-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxy]carbonimidoyl]-1,3-thiazol-2-yl]carbamate;formic acid
• SMILES: CC(O/N=C(\C(=O)NC1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(NC(=O)OC(C)(C)C)n1)C1CCc2cc(/C(N)=N/C3CN[C@H](O)C3)ccc2O1.O=CO
• InChI: InChI=1S/C31H42N8O11S2.CH2O2/c1-15(20-9-7-16-11-17(8-10-21(16)47-20)25(32)34-18-12-22(40)33-13-18)49-38-23(19-14-51-28(35-19)37-29(43)48-30(2,3)4)26(41)36-24-27(42)39(31(24,5)6)50-52(44,45)46;2-1-3/h8,10-11,14-15,18,20,22,24,33,40H,7,9,12-13H2,1-6H3,(H2,32,34)(H,36,41)(H,35,37,43)(H,44,45,46);1H,(H,2,3)/b38-23-;/t15?,18?,20?,22-,24?;/m1./s1
• InChIKey: HPWCXWKCYOWVDG-SQEAYQBXSA-N
• XLogP: 0.92
• TPSA: 302.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.88
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	7
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': '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 N-[4-[(Z)-C-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)carbamoyl]-N-[1-[6-[N'-[(5R)-5-hydroxypyrrolidin-3-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxy]carbonimidoyl]-1,3-thiazol-2-yl]carbamate;formic acid?

The IUPAC name of tert-butyl N-[4-[(Z)-C-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)carbamoyl]-N-[1-[6-[N'-[(5R)-5-hydroxypyrrolidin-3-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxy]carbonimidoyl]-1,3-thiazol-2-yl]carbamate;formic acid (CID 168891680) is tert-butyl N-[4-[(Z)-C-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)carbamoyl]-N-[1-[6-[N'-[(5R)-5-hydroxypyrrolidin-3-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxy]carbonimidoyl]-1,3-thiazol-2-yl]carbamate;formic acid.

What is the SMILES notation for tert-butyl N-[4-[(Z)-C-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)carbamoyl]-N-[1-[6-[N'-[(5R)-5-hydroxypyrrolidin-3-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxy]carbonimidoyl]-1,3-thiazol-2-yl]carbamate;formic acid?

The canonical SMILES for tert-butyl N-[4-[(Z)-C-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)carbamoyl]-N-[1-[6-[N'-[(5R)-5-hydroxypyrrolidin-3-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxy]carbonimidoyl]-1,3-thiazol-2-yl]carbamate;formic acid is CC(O/N=C(\C(=O)NC1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(NC(=O)OC(C)(C)C)n1)C1CCc2cc(/C(N)=N/C3CN[C@H](O)C3)ccc2O1.O=CO.

What is the InChIKey of tert-butyl N-[4-[(Z)-C-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)carbamoyl]-N-[1-[6-[N'-[(5R)-5-hydroxypyrrolidin-3-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxy]carbonimidoyl]-1,3-thiazol-2-yl]carbamate;formic acid?

The InChIKey is HPWCXWKCYOWVDG-SQEAYQBXSA-N. The full InChI is InChI=1S/C31H42N8O11S2.CH2O2/c1-15(20-9-7-16-11-17(8-10-21(16)47-20)25(32)34-18-12-22(40)33-13-18)49-38-23(19-14-51-28(35-19)37-29(43)48-30(2,3)4)26(41)36-24-27(42)39(31(24,5)6)50-52(44,45)46;2-1-3/h8,10-11,14-15,18,20,22,24,33,40H,7,9,12-13H2,1-6H3,(H2,32,34)(H,36,41)(H,35,37,43)(H,44,45,46);1H,(H,2,3)/b38-23-;/t15?,18?,20?,22-,24?;/m1./s1.

What are the key properties of tert-butyl N-[4-[(Z)-C-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)carbamoyl]-N-[1-[6-[N'-[(5R)-5-hydroxypyrrolidin-3-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxy]carbonimidoyl]-1,3-thiazol-2-yl]carbamate;formic acid?

tert-butyl N-[4-[(Z)-C-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)carbamoyl]-N-[1-[6-[N'-[(5R)-5-hydroxypyrrolidin-3-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxy]carbonimidoyl]-1,3-thiazol-2-yl]carbamate;formic acid has a molecular weight of 812.88 g/mol, XLogP of 0.92, 11 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[(Z)-C-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)carbamoyl]-N-[1-[6-[N'-[(5R)-5-hydroxypyrrolidin-3-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxy]carbonimidoyl]-1,3-thiazol-2-yl]carbamate;formic acid is sourced from PubChem (CID 168891680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).