3-[[(2Z)-2-[2-[[2-[N'-(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]azetidine-1-sulfonic acid

C26H34N10O9S2 — CID 155373032

About 3-[[(2Z)-2-[2-[[2-[N'-(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]azetidine-1-sulfonic acid

3-[[(2Z)-2-[2-[[2-[N'-(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]azetidine-1-sulfonic acid (PubChem CID 155373032) has the molecular formula C26H34N10O9S2 and a molecular weight of 694.75 g/mol. Its IUPAC name is 3-[[(2Z)-2-[2-[[2-[N'-(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]azetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[(2Z)-2-[2-[[2-[N'-(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]azetidine-1-sulfonic acid
• PubChem CID: 155373032
• Molecular Formula: C26H34N10O9S2
• Molecular Weight: 694.75 g/mol
• Exact Mass: 694.20
• IUPAC Name: 3-[[(2Z)-2-[2-[[2-[N'-(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]azetidine-1-sulfonic acid
• SMILES: NCCC/N=C(\N)N1Cc2ccc(OCCO/N=C(\C(=O)NC3C(=O)N(S(=O)(=O)O)C3CN3CCOC3=O)c3csc(N)n3)cc2C1
• InChI: InChI=1S/C26H34N10O9S2/c27-4-1-5-30-24(28)35-11-15-2-3-17(10-16(15)12-35)43-8-9-45-33-20(18-14-46-25(29)31-18)22(37)32-21-19(13-34-6-7-44-26(34)39)36(23(21)38)47(40,41)42/h2-3,10,14,19,21H,1,4-9,11-13,27H2,(H2,28,30)(H2,29,31)(H,32,37)(H,40,41,42)/b33-20-
• InChIKey: DJNDIVZESYHXDV-UCMJSZAQSA-N
• XLogP: -1.55
• TPSA: 270.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.75
LogP ≤ 5	-1.55
H-Bond Donors ≤ 5	5
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 3-[[(2Z)-2-[2-[[2-[N'-(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]azetidine-1-sulfonic acid?

The IUPAC name of 3-[[(2Z)-2-[2-[[2-[N'-(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]azetidine-1-sulfonic acid (CID 155373032) is 3-[[(2Z)-2-[2-[[2-[N'-(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]azetidine-1-sulfonic acid.

What is the SMILES notation for 3-[[(2Z)-2-[2-[[2-[N'-(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]azetidine-1-sulfonic acid?

The canonical SMILES for 3-[[(2Z)-2-[2-[[2-[N'-(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]azetidine-1-sulfonic acid is NCCC/N=C(\N)N1Cc2ccc(OCCO/N=C(\C(=O)NC3C(=O)N(S(=O)(=O)O)C3CN3CCOC3=O)c3csc(N)n3)cc2C1.

What is the InChIKey of 3-[[(2Z)-2-[2-[[2-[N'-(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]azetidine-1-sulfonic acid?

The InChIKey is DJNDIVZESYHXDV-UCMJSZAQSA-N. The full InChI is InChI=1S/C26H34N10O9S2/c27-4-1-5-30-24(28)35-11-15-2-3-17(10-16(15)12-35)43-8-9-45-33-20(18-14-46-25(29)31-18)22(37)32-21-19(13-34-6-7-44-26(34)39)36(23(21)38)47(40,41)42/h2-3,10,14,19,21H,1,4-9,11-13,27H2,(H2,28,30)(H2,29,31)(H,32,37)(H,40,41,42)/b33-20-.

What are the key properties of 3-[[(2Z)-2-[2-[[2-[N'-(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]azetidine-1-sulfonic acid?

3-[[(2Z)-2-[2-[[2-[N'-(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]azetidine-1-sulfonic acid has a molecular weight of 694.75 g/mol, XLogP of -1.55, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2Z)-2-[2-[[2-[N'-(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]azetidine-1-sulfonic acid is sourced from PubChem (CID 155373032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).