(6R,7R)-3-[[5-amino-4-[3-aminopropyl(carbamimidoyl)amino]-1-methylpyrazol-2-ium-2-yl]methyl]-7-[[(2Z)-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

C24H34N13O7S2+ — CID 87634701

About (6R,7R)-3-[[5-amino-4-[3-aminopropyl(carbamimidoyl)amino]-1-methylpyrazol-2-ium-2-yl]methyl]-7-[[(2Z)-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

(6R,7R)-3-[[5-amino-4-[3-aminopropyl(carbamimidoyl)amino]-1-methylpyrazol-2-ium-2-yl]methyl]-7-[[(2Z)-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 87634701) has the molecular formula C24H34N13O7S2+ and a molecular weight of 680.75 g/mol. Its IUPAC name is (6R,7R)-3-[[5-amino-4-[3-aminopropyl(carbamimidoyl)amino]-1-methylpyrazol-2-ium-2-yl]methyl]-7-[[(2Z)-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: (6R,7R)-3-[[5-amino-4-[3-aminopropyl(carbamimidoyl)amino]-1-methylpyrazol-2-ium-2-yl]methyl]-7-[[(2Z)-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: 87634701
• Molecular Formula: C24H34N13O7S2+
• Molecular Weight: 680.75 g/mol
• Exact Mass: 680.21
• IUPAC Name: (6R,7R)-3-[[5-amino-4-[3-aminopropyl(carbamimidoyl)amino]-1-methylpyrazol-2-ium-2-yl]methyl]-7-[[(2Z)-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: [H]/N=C(\N)N(CCCN)c1c[n+](CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4nsc(N)n4)[C@H]3SC2)n(C)c1N
• InChI: InChI=1S/C24H33N13O7S2/c1-24(2,21(42)43)44-32-12(16-31-23(29)46-33-16)17(38)30-13-18(39)37-14(20(40)41)10(9-45-19(13)37)7-35-8-11(15(26)34(35)3)36(22(27)28)6-4-5-25/h8,13,19,26H,4-7,9,25H2,1-3H3,(H8,27,28,29,30,31,33,38,40,41,42,43)/p+1/b32-12-/t13-,19-/m1/s1
• InChIKey: NYSISTVLFLRCBX-VHHYYYCLSA-O
• XLogP: -2.60
• TPSA: 311.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.75
LogP ≤ 5	-2.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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 (6R,7R)-3-[[5-amino-4-[3-aminopropyl(carbamimidoyl)amino]-1-methylpyrazol-2-ium-2-yl]methyl]-7-[[(2Z)-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 (6R,7R)-3-[[5-amino-4-[3-aminopropyl(carbamimidoyl)amino]-1-methylpyrazol-2-ium-2-yl]methyl]-7-[[(2Z)-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 87634701) is (6R,7R)-3-[[5-amino-4-[3-aminopropyl(carbamimidoyl)amino]-1-methylpyrazol-2-ium-2-yl]methyl]-7-[[(2Z)-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 (6R,7R)-3-[[5-amino-4-[3-aminopropyl(carbamimidoyl)amino]-1-methylpyrazol-2-ium-2-yl]methyl]-7-[[(2Z)-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 (6R,7R)-3-[[5-amino-4-[3-aminopropyl(carbamimidoyl)amino]-1-methylpyrazol-2-ium-2-yl]methyl]-7-[[(2Z)-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 [H]/N=C(\N)N(CCCN)c1c[n+](CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4nsc(N)n4)[C@H]3SC2)n(C)c1N.

What is the InChIKey of (6R,7R)-3-[[5-amino-4-[3-aminopropyl(carbamimidoyl)amino]-1-methylpyrazol-2-ium-2-yl]methyl]-7-[[(2Z)-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 NYSISTVLFLRCBX-VHHYYYCLSA-O. The full InChI is InChI=1S/C24H33N13O7S2/c1-24(2,21(42)43)44-32-12(16-31-23(29)46-33-16)17(38)30-13-18(39)37-14(20(40)41)10(9-45-19(13)37)7-35-8-11(15(26)34(35)3)36(22(27)28)6-4-5-25/h8,13,19,26H,4-7,9,25H2,1-3H3,(H8,27,28,29,30,31,33,38,40,41,42,43)/p+1/b32-12-/t13-,19-/m1/s1.

What are the key properties of (6R,7R)-3-[[5-amino-4-[3-aminopropyl(carbamimidoyl)amino]-1-methylpyrazol-2-ium-2-yl]methyl]-7-[[(2Z)-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?

(6R,7R)-3-[[5-amino-4-[3-aminopropyl(carbamimidoyl)amino]-1-methylpyrazol-2-ium-2-yl]methyl]-7-[[(2Z)-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 680.75 g/mol, XLogP of -2.60, 13 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[5-amino-4-[3-aminopropyl(carbamimidoyl)amino]-1-methylpyrazol-2-ium-2-yl]methyl]-7-[[(2Z)-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 87634701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).