[(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-[N'-(1,3-diaminopropan-2-yl)carbamimidoyl]phenoxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate

C22H31N9O8S2 — CID 71666327

About [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-[N'-(1,3-diaminopropan-2-yl)carbamimidoyl]phenoxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate

[(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-[N'-(1,3-diaminopropan-2-yl)carbamimidoyl]phenoxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate (PubChem CID 71666327) has the molecular formula C22H31N9O8S2 and a molecular weight of 613.68 g/mol. Its IUPAC name is [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-[N'-(1,3-diaminopropan-2-yl)carbamimidoyl]phenoxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-[N'-(1,3-diaminopropan-2-yl)carbamimidoyl]phenoxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
• PubChem CID: 71666327
• Molecular Formula: C22H31N9O8S2
• Molecular Weight: 613.68 g/mol
• Exact Mass: 613.17
• IUPAC Name: [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-[N'-(1,3-diaminopropan-2-yl)carbamimidoyl]phenoxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
• SMILES: CC1(C)[C@H](NC(=O)/C(=N\OCCOc2ccc(/C(N)=N/C(CN)CN)cc2)c2csc(N)n2)C(=O)N1OS(=O)(=O)O
• InChI: InChI=1S/C22H31N9O8S2/c1-22(2)17(20(33)31(22)39-41(34,35)36)29-19(32)16(15-11-40-21(26)28-15)30-38-8-7-37-14-5-3-12(4-6-14)18(25)27-13(9-23)10-24/h3-6,11,13,17H,7-10,23-24H2,1-2H3,(H2,25,27)(H2,26,28)(H,29,32)(H,34,35,36)/b30-16-/t17-/m1/s1
• InChIKey: JYXRWNBDPAGPRM-CWEJAESISA-N
• XLogP: -1.64
• TPSA: 273.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	613.68
LogP ≤ 5	-1.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-[N'-(1,3-diaminopropan-2-yl)carbamimidoyl]phenoxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The IUPAC name of [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-[N'-(1,3-diaminopropan-2-yl)carbamimidoyl]phenoxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate (CID 71666327) is [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-[N'-(1,3-diaminopropan-2-yl)carbamimidoyl]phenoxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate.

What is the SMILES notation for [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-[N'-(1,3-diaminopropan-2-yl)carbamimidoyl]phenoxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The canonical SMILES for [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-[N'-(1,3-diaminopropan-2-yl)carbamimidoyl]phenoxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate is CC1(C)[C@H](NC(=O)/C(=N\OCCOc2ccc(/C(N)=N/C(CN)CN)cc2)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.

What is the InChIKey of [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-[N'-(1,3-diaminopropan-2-yl)carbamimidoyl]phenoxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The InChIKey is JYXRWNBDPAGPRM-CWEJAESISA-N. The full InChI is InChI=1S/C22H31N9O8S2/c1-22(2)17(20(33)31(22)39-41(34,35)36)29-19(32)16(15-11-40-21(26)28-15)30-38-8-7-37-14-5-3-12(4-6-14)18(25)27-13(9-23)10-24/h3-6,11,13,17H,7-10,23-24H2,1-2H3,(H2,25,27)(H2,26,28)(H,29,32)(H,34,35,36)/b30-16-/t17-/m1/s1.

What are the key properties of [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-[N'-(1,3-diaminopropan-2-yl)carbamimidoyl]phenoxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

[(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-[N'-(1,3-diaminopropan-2-yl)carbamimidoyl]phenoxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate has a molecular weight of 613.68 g/mol, XLogP of -1.64, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-[N'-(1,3-diaminopropan-2-yl)carbamimidoyl]phenoxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate is sourced from PubChem (CID 71666327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).