(6R,7R)-3-[[5-amino-4-(3-aminopropyl)-1-(2-hydroxyethyl)pyrazol-2-ium-2-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-carboxylate

C24H32N10O8S2 — CID 131726265

About (6R,7R)-3-[[5-amino-4-(3-aminopropyl)-1-(2-hydroxyethyl)pyrazol-2-ium-2-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-carboxylate

(6R,7R)-3-[[5-amino-4-(3-aminopropyl)-1-(2-hydroxyethyl)pyrazol-2-ium-2-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-carboxylate (PubChem CID 131726265) has the molecular formula C24H32N10O8S2 and a molecular weight of 652.72 g/mol. Its IUPAC name is (6R,7R)-3-[[5-amino-4-(3-aminopropyl)-1-(2-hydroxyethyl)pyrazol-2-ium-2-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-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-3-[[5-amino-4-(3-aminopropyl)-1-(2-hydroxyethyl)pyrazol-2-ium-2-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-carboxylate
• PubChem CID: 131726265
• Molecular Formula: C24H32N10O8S2
• Molecular Weight: 652.72 g/mol
• Exact Mass: 652.18
• IUPAC Name: (6R,7R)-3-[[5-amino-4-(3-aminopropyl)-1-(2-hydroxyethyl)pyrazol-2-ium-2-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-carboxylate
• SMILES: CC(C)(O/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cc(CCCN)c(N)n3CCO)CS[C@H]12)c1nsc(N)n1)C(=O)O
• InChI: InChI=1S/C24H32N10O8S2/c1-24(2,22(40)41)42-30-13(17-29-23(27)44-31-17)18(36)28-14-19(37)34-15(21(38)39)12(10-43-20(14)34)9-32-8-11(4-3-5-25)16(26)33(32)6-7-35/h8,14,20,26,35H,3-7,9-10,25H2,1-2H3,(H5,27,28,29,31,36,38,39,40,41)/b30-13+/t14-,20-/m1/s1
• InChIKey: ZCUZOIWBROIJAO-JXBKOPGGSA-N
• XLogP: -3.64
• TPSA: 281.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.72
LogP ≤ 5	-3.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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)-1-(2-hydroxyethyl)pyrazol-2-ium-2-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-carboxylate?

The IUPAC name of (6R,7R)-3-[[5-amino-4-(3-aminopropyl)-1-(2-hydroxyethyl)pyrazol-2-ium-2-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-carboxylate (CID 131726265) is (6R,7R)-3-[[5-amino-4-(3-aminopropyl)-1-(2-hydroxyethyl)pyrazol-2-ium-2-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-carboxylate.

What is the SMILES notation for (6R,7R)-3-[[5-amino-4-(3-aminopropyl)-1-(2-hydroxyethyl)pyrazol-2-ium-2-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-carboxylate?

The canonical SMILES for (6R,7R)-3-[[5-amino-4-(3-aminopropyl)-1-(2-hydroxyethyl)pyrazol-2-ium-2-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-carboxylate is CC(C)(O/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cc(CCCN)c(N)n3CCO)CS[C@H]12)c1nsc(N)n1)C(=O)O.

What is the InChIKey of (6R,7R)-3-[[5-amino-4-(3-aminopropyl)-1-(2-hydroxyethyl)pyrazol-2-ium-2-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-carboxylate?

The InChIKey is ZCUZOIWBROIJAO-JXBKOPGGSA-N. The full InChI is InChI=1S/C24H32N10O8S2/c1-24(2,22(40)41)42-30-13(17-29-23(27)44-31-17)18(36)28-14-19(37)34-15(21(38)39)12(10-43-20(14)34)9-32-8-11(4-3-5-25)16(26)33(32)6-7-35/h8,14,20,26,35H,3-7,9-10,25H2,1-2H3,(H5,27,28,29,31,36,38,39,40,41)/b30-13+/t14-,20-/m1/s1.

What are the key properties of (6R,7R)-3-[[5-amino-4-(3-aminopropyl)-1-(2-hydroxyethyl)pyrazol-2-ium-2-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-carboxylate?

(6R,7R)-3-[[5-amino-4-(3-aminopropyl)-1-(2-hydroxyethyl)pyrazol-2-ium-2-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-carboxylate has a molecular weight of 652.72 g/mol, XLogP of -3.64, 14 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[5-amino-4-(3-aminopropyl)-1-(2-hydroxyethyl)pyrazol-2-ium-2-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-carboxylate is sourced from PubChem (CID 131726265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).