(7R)-3-[[7-[[N'-(3-aminopropyl)carbamimidoyl]amino]-1H-imidazo[2,1-e]pyrazol-5-ium-5-yl]methyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H32N13O7S2+ — CID 135939736

About (7R)-3-[[7-[[N'-(3-aminopropyl)carbamimidoyl]amino]-1H-imidazo[2,1-e]pyrazol-5-ium-5-yl]methyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7R)-3-[[7-[[N'-(3-aminopropyl)carbamimidoyl]amino]-1H-imidazo[2,1-e]pyrazol-5-ium-5-yl]methyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 135939736) has the molecular formula C25H32N13O7S2+ and a molecular weight of 690.75 g/mol. Its IUPAC name is (7R)-3-[[7-[[N'-(3-aminopropyl)carbamimidoyl]amino]-1H-imidazo[2,1-e]pyrazol-5-ium-5-yl]methyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-3-[[7-[[N'-(3-aminopropyl)carbamimidoyl]amino]-1H-imidazo[2,1-e]pyrazol-5-ium-5-yl]methyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 135939736
• Molecular Formula: C25H32N13O7S2+
• Molecular Weight: 690.75 g/mol
• Exact Mass: 690.20
• IUPAC Name: (7R)-3-[[7-[[N'-(3-aminopropyl)carbamimidoyl]amino]-1H-imidazo[2,1-e]pyrazol-5-ium-5-yl]methyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(O/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3cc(N/C(N)=N/CCCN)c4[nH]ccn43)CSC12)c1nsc(N)n1)C(=O)O
• InChI: InChI=1S/C25H31N13O7S2/c1-25(2,22(43)44)45-34-13(16-33-24(28)47-35-16)18(39)32-14-19(40)38-15(21(41)42)11(10-46-20(14)38)8-36-9-12(17-29-6-7-37(17)36)31-23(27)30-5-3-4-26/h6-7,9,14,20H,3-5,8,10,26H2,1-2H3,(H8,27,28,30,31,32,33,35,39,41,42,43,44)/p+1/b34-13+/t14-,20?/m1/s1
• InChIKey: XIMIUSSNADRHOZ-ZNZFSVEDSA-O
• XLogP: -1.91
• TPSA: 297.91 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	690.75
LogP ≤ 5	-1.91
H-Bond Donors ≤ 5	8
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R)-3-[[7-[[N'-(3-aminopropyl)carbamimidoyl]amino]-1H-imidazo[2,1-e]pyrazol-5-ium-5-yl]methyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (7R)-3-[[7-[[N'-(3-aminopropyl)carbamimidoyl]amino]-1H-imidazo[2,1-e]pyrazol-5-ium-5-yl]methyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 135939736) is (7R)-3-[[7-[[N'-(3-aminopropyl)carbamimidoyl]amino]-1H-imidazo[2,1-e]pyrazol-5-ium-5-yl]methyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (7R)-3-[[7-[[N'-(3-aminopropyl)carbamimidoyl]amino]-1H-imidazo[2,1-e]pyrazol-5-ium-5-yl]methyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (7R)-3-[[7-[[N'-(3-aminopropyl)carbamimidoyl]amino]-1H-imidazo[2,1-e]pyrazol-5-ium-5-yl]methyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(O/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3cc(N/C(N)=N/CCCN)c4[nH]ccn43)CSC12)c1nsc(N)n1)C(=O)O.

What is the InChIKey of (7R)-3-[[7-[[N'-(3-aminopropyl)carbamimidoyl]amino]-1H-imidazo[2,1-e]pyrazol-5-ium-5-yl]methyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is XIMIUSSNADRHOZ-ZNZFSVEDSA-O. The full InChI is InChI=1S/C25H31N13O7S2/c1-25(2,22(43)44)45-34-13(16-33-24(28)47-35-16)18(39)32-14-19(40)38-15(21(41)42)11(10-46-20(14)38)8-36-9-12(17-29-6-7-37(17)36)31-23(27)30-5-3-4-26/h6-7,9,14,20H,3-5,8,10,26H2,1-2H3,(H8,27,28,30,31,32,33,35,39,41,42,43,44)/p+1/b34-13+/t14-,20?/m1/s1.

What are the key properties of (7R)-3-[[7-[[N'-(3-aminopropyl)carbamimidoyl]amino]-1H-imidazo[2,1-e]pyrazol-5-ium-5-yl]methyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(7R)-3-[[7-[[N'-(3-aminopropyl)carbamimidoyl]amino]-1H-imidazo[2,1-e]pyrazol-5-ium-5-yl]methyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 690.75 g/mol, XLogP of -1.91, 13 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-3-[[7-[[N'-(3-aminopropyl)carbamimidoyl]amino]-1H-imidazo[2,1-e]pyrazol-5-ium-5-yl]methyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 135939736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).