[(3S)-3-[(3Z)-3-[2-[[2-[N'-(3-aminopropyl)carbamimidoyl]-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

C26H36N8O8S2 — CID 172920299

About [(3S)-3-[(3Z)-3-[2-[[2-[N'-(3-aminopropyl)carbamimidoyl]-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-[N'-(3-aminopropyl)carbamimidoyl]-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 172920299) has the molecular formula C26H36N8O8S2 and a molecular weight of 652.76 g/mol. Its IUPAC name is [(3S)-3-[(3Z)-3-[2-[[2-[N'-(3-aminopropyl)carbamimidoyl]-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-[N'-(3-aminopropyl)carbamimidoyl]-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: 172920299
• Molecular Formula: C26H36N8O8S2
• Molecular Weight: 652.76 g/mol
• Exact Mass: 652.21
• IUPAC Name: [(3S)-3-[(3Z)-3-[2-[[2-[N'-(3-aminopropyl)carbamimidoyl]-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: CC1(C)[C@H](CC(=O)/C(=N\OCCOc2ccc3c(c2)CCN(/C(N)=N/CCCN)C3)c2csc(N)n2)C(=O)N1OS(=O)(=O)O
• InChI: InChI=1S/C26H36N8O8S2/c1-26(2)19(23(36)34(26)42-44(37,38)39)13-21(35)22(20-15-43-25(29)31-20)32-41-11-10-40-18-5-4-17-14-33(9-6-16(17)12-18)24(28)30-8-3-7-27/h4-5,12,15,19H,3,6-11,13-14,27H2,1-2H3,(H2,28,30)(H2,29,31)(H,37,38,39)/b32-22-/t19-/m1/s1
• InChIKey: XOLBMIDNPCLGKC-VVLCPPFBSA-N
• XLogP: 0.48
• TPSA: 238.35 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	652.76
LogP ≤ 5	0.48
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-[N'-(3-aminopropyl)carbamimidoyl]-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-[N'-(3-aminopropyl)carbamimidoyl]-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 172920299) is [(3S)-3-[(3Z)-3-[2-[[2-[N'-(3-aminopropyl)carbamimidoyl]-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-[N'-(3-aminopropyl)carbamimidoyl]-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-[N'-(3-aminopropyl)carbamimidoyl]-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 CC1(C)[C@H](CC(=O)/C(=N\OCCOc2ccc3c(c2)CCN(/C(N)=N/CCCN)C3)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.

What is the InChIKey of [(3S)-3-[(3Z)-3-[2-[[2-[N'-(3-aminopropyl)carbamimidoyl]-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 XOLBMIDNPCLGKC-VVLCPPFBSA-N. The full InChI is InChI=1S/C26H36N8O8S2/c1-26(2)19(23(36)34(26)42-44(37,38)39)13-21(35)22(20-15-43-25(29)31-20)32-41-11-10-40-18-5-4-17-14-33(9-6-16(17)12-18)24(28)30-8-3-7-27/h4-5,12,15,19H,3,6-11,13-14,27H2,1-2H3,(H2,28,30)(H2,29,31)(H,37,38,39)/b32-22-/t19-/m1/s1.

What are the key properties of [(3S)-3-[(3Z)-3-[2-[[2-[N'-(3-aminopropyl)carbamimidoyl]-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-[N'-(3-aminopropyl)carbamimidoyl]-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 652.76 g/mol, XLogP of 0.48, 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-[[2-[N'-(3-aminopropyl)carbamimidoyl]-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 172920299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).