[(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-[2-[(3R)-1-ethanimidoylpyrrolidin-3-yl]ethanimidoyl]phenoxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate

C27H35N7O8S2 — CID 172934614

About [(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-[2-[(3R)-1-ethanimidoylpyrrolidin-3-yl]ethanimidoyl]phenoxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate

[(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-[2-[(3R)-1-ethanimidoylpyrrolidin-3-yl]ethanimidoyl]phenoxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate (PubChem CID 172934614) has the molecular formula C27H35N7O8S2 and a molecular weight of 649.75 g/mol. Its IUPAC name is [(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-[2-[(3R)-1-ethanimidoylpyrrolidin-3-yl]ethanimidoyl]phenoxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-[2-[(3R)-1-ethanimidoylpyrrolidin-3-yl]ethanimidoyl]phenoxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
• PubChem CID: 172934614
• Molecular Formula: C27H35N7O8S2
• Molecular Weight: 649.75 g/mol
• Exact Mass: 649.20
• IUPAC Name: [(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-[2-[(3R)-1-ethanimidoylpyrrolidin-3-yl]ethanimidoyl]phenoxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
• SMILES: [H]/N=C(/C[C@H]1CCN(/C(C)=N/[H])C1)c1ccc(OCCO/N=C(\C(=O)C[C@@H]2C(=O)N(OS(=O)(=O)O)C2(C)C)c2csc(N)n2)cc1
• InChI: InChI=1S/C27H35N7O8S2/c1-16(28)33-9-8-17(14-33)12-21(29)18-4-6-19(7-5-18)40-10-11-41-32-24(22-15-43-26(30)31-22)23(35)13-20-25(36)34(27(20,2)3)42-44(37,38)39/h4-7,15,17,20,28-29H,8-14H2,1-3H3,(H2,30,31)(H,37,38,39)/b28-16+,29-21-,32-24-/t17-,20-/m1/s1
• InChIKey: FRIWOUKDKKDEEI-USDONVOYSA-N
• XLogP: 2.53
• TPSA: 221.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.75
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-[2-[(3R)-1-ethanimidoylpyrrolidin-3-yl]ethanimidoyl]phenoxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The IUPAC name of [(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-[2-[(3R)-1-ethanimidoylpyrrolidin-3-yl]ethanimidoyl]phenoxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate (CID 172934614) is [(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-[2-[(3R)-1-ethanimidoylpyrrolidin-3-yl]ethanimidoyl]phenoxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate.

What is the SMILES notation for [(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-[2-[(3R)-1-ethanimidoylpyrrolidin-3-yl]ethanimidoyl]phenoxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The canonical SMILES for [(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-[2-[(3R)-1-ethanimidoylpyrrolidin-3-yl]ethanimidoyl]phenoxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate is [H]/N=C(/C[C@H]1CCN(/C(C)=N/[H])C1)c1ccc(OCCO/N=C(\C(=O)C[C@@H]2C(=O)N(OS(=O)(=O)O)C2(C)C)c2csc(N)n2)cc1.

What is the InChIKey of [(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-[2-[(3R)-1-ethanimidoylpyrrolidin-3-yl]ethanimidoyl]phenoxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The InChIKey is FRIWOUKDKKDEEI-USDONVOYSA-N. The full InChI is InChI=1S/C27H35N7O8S2/c1-16(28)33-9-8-17(14-33)12-21(29)18-4-6-19(7-5-18)40-10-11-41-32-24(22-15-43-26(30)31-22)23(35)13-20-25(36)34(27(20,2)3)42-44(37,38)39/h4-7,15,17,20,28-29H,8-14H2,1-3H3,(H2,30,31)(H,37,38,39)/b28-16+,29-21-,32-24-/t17-,20-/m1/s1.

What are the key properties of [(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-[2-[(3R)-1-ethanimidoylpyrrolidin-3-yl]ethanimidoyl]phenoxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

[(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-[2-[(3R)-1-ethanimidoylpyrrolidin-3-yl]ethanimidoyl]phenoxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate has a molecular weight of 649.75 g/mol, XLogP of 2.53, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-[2-[(3R)-1-ethanimidoylpyrrolidin-3-yl]ethanimidoyl]phenoxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate is sourced from PubChem (CID 172934614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).