[(3S)-3-[(3Z)-3-[2-[[2-[3-(aminomethyl)pyrrolidine-1-carboximidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate

C28H38N8O8S2 — CID 172917264

About [(3S)-3-[(3Z)-3-[2-[[2-[3-(aminomethyl)pyrrolidine-1-carboximidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate

[(3S)-3-[(3Z)-3-[2-[[2-[3-(aminomethyl)pyrrolidine-1-carboximidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate (PubChem CID 172917264) has the molecular formula C28H38N8O8S2 and a molecular weight of 678.79 g/mol. Its IUPAC name is [(3S)-3-[(3Z)-3-[2-[[2-[3-(aminomethyl)pyrrolidine-1-carboximidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(3S)-3-[(3Z)-3-[2-[[2-[3-(aminomethyl)pyrrolidine-1-carboximidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
• PubChem CID: 172917264
• Molecular Formula: C28H38N8O8S2
• Molecular Weight: 678.79 g/mol
• Exact Mass: 678.23
• IUPAC Name: [(3S)-3-[(3Z)-3-[2-[[2-[3-(aminomethyl)pyrrolidine-1-carboximidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
• SMILES: [H]/N=C(/N1CCc2cc(OCCO/N=C(\C(=O)C[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)ccc2C1)N1CCC(CN)C1
• InChI: InChI=1S/C28H38N8O8S2/c1-28(2)21(25(38)36(28)44-46(39,40)41)12-23(37)24(22-16-45-26(30)32-22)33-43-10-9-42-20-4-3-19-15-35(8-6-18(19)11-20)27(31)34-7-5-17(13-29)14-34/h3-4,11,16-17,21,31H,5-10,12-15,29H2,1-2H3,(H2,30,32)(H,39,40,41)/b31-27+,33-24-/t17?,21-/m1/s1
• InChIKey: QLYISROUJFRRRI-VARHOXKSSA-N
• XLogP: 1.03
• TPSA: 227.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.79
LogP ≤ 5	1.03
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-[[2-[3-(aminomethyl)pyrrolidine-1-carboximidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The IUPAC name of [(3S)-3-[(3Z)-3-[2-[[2-[3-(aminomethyl)pyrrolidine-1-carboximidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate (CID 172917264) is [(3S)-3-[(3Z)-3-[2-[[2-[3-(aminomethyl)pyrrolidine-1-carboximidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate.

What is the SMILES notation for [(3S)-3-[(3Z)-3-[2-[[2-[3-(aminomethyl)pyrrolidine-1-carboximidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The canonical SMILES for [(3S)-3-[(3Z)-3-[2-[[2-[3-(aminomethyl)pyrrolidine-1-carboximidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate is [H]/N=C(/N1CCc2cc(OCCO/N=C(\C(=O)C[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)ccc2C1)N1CCC(CN)C1.

What is the InChIKey of [(3S)-3-[(3Z)-3-[2-[[2-[3-(aminomethyl)pyrrolidine-1-carboximidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The InChIKey is QLYISROUJFRRRI-VARHOXKSSA-N. The full InChI is InChI=1S/C28H38N8O8S2/c1-28(2)21(25(38)36(28)44-46(39,40)41)12-23(37)24(22-16-45-26(30)32-22)33-43-10-9-42-20-4-3-19-15-35(8-6-18(19)11-20)27(31)34-7-5-17(13-29)14-34/h3-4,11,16-17,21,31H,5-10,12-15,29H2,1-2H3,(H2,30,32)(H,39,40,41)/b31-27+,33-24-/t17?,21-/m1/s1.

What are the key properties of [(3S)-3-[(3Z)-3-[2-[[2-[3-(aminomethyl)pyrrolidine-1-carboximidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

[(3S)-3-[(3Z)-3-[2-[[2-[3-(aminomethyl)pyrrolidine-1-carboximidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate has a molecular weight of 678.79 g/mol, XLogP of 1.03, 12 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-[[2-[3-(aminomethyl)pyrrolidine-1-carboximidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate is sourced from PubChem (CID 172917264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).