(6R,7R)-3-[[3-amino-2-(2-hydroxyethyl)pyrazol-1-ium-1-yl]methyl]-7-[[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

C21H25N9O8S2 — CID 131717329

About (6R,7R)-3-[[3-amino-2-(2-hydroxyethyl)pyrazol-1-ium-1-yl]methyl]-7-[[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-[[3-amino-2-(2-hydroxyethyl)pyrazol-1-ium-1-yl]methyl]-7-[[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 131717329) has the molecular formula C21H25N9O8S2 and a molecular weight of 595.62 g/mol. Its IUPAC name is (6R,7R)-3-[[3-amino-2-(2-hydroxyethyl)pyrazol-1-ium-1-yl]methyl]-7-[[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-[[3-amino-2-(2-hydroxyethyl)pyrazol-1-ium-1-yl]methyl]-7-[[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: 131717329
• Molecular Formula: C21H25N9O8S2
• Molecular Weight: 595.62 g/mol
• Exact Mass: 595.13
• IUPAC Name: (6R,7R)-3-[[3-amino-2-(2-hydroxyethyl)pyrazol-1-ium-1-yl]methyl]-7-[[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)(ON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(N)n3CCO)CS[C@H]12)c1nsc(N)n1)C(=O)O
• InChI: InChI=1S/C21H25N9O8S2/c1-21(2,19(36)37)38-26-11(14-25-20(23)40-27-14)15(32)24-12-16(33)30-13(18(34)35)9(8-39-17(12)30)7-28-4-3-10(22)29(28)5-6-31/h3-4,12,17,22,31H,5-8H2,1-2H3,(H5,23,24,25,27,32,34,35,36,37)/t12-,17-/m1/s1
• InChIKey: CAIPYEFWFYRHKZ-SJKOYZFVSA-N
• XLogP: -3.53
• TPSA: 255.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.62
LogP ≤ 5	-3.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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-[[3-amino-2-(2-hydroxyethyl)pyrazol-1-ium-1-yl]methyl]-7-[[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-[[3-amino-2-(2-hydroxyethyl)pyrazol-1-ium-1-yl]methyl]-7-[[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 131717329) is (6R,7R)-3-[[3-amino-2-(2-hydroxyethyl)pyrazol-1-ium-1-yl]methyl]-7-[[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-[[3-amino-2-(2-hydroxyethyl)pyrazol-1-ium-1-yl]methyl]-7-[[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-[[3-amino-2-(2-hydroxyethyl)pyrazol-1-ium-1-yl]methyl]-7-[[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)(ON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(N)n3CCO)CS[C@H]12)c1nsc(N)n1)C(=O)O.

What is the InChIKey of (6R,7R)-3-[[3-amino-2-(2-hydroxyethyl)pyrazol-1-ium-1-yl]methyl]-7-[[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 CAIPYEFWFYRHKZ-SJKOYZFVSA-N. The full InChI is InChI=1S/C21H25N9O8S2/c1-21(2,19(36)37)38-26-11(14-25-20(23)40-27-14)15(32)24-12-16(33)30-13(18(34)35)9(8-39-17(12)30)7-28-4-3-10(22)29(28)5-6-31/h3-4,12,17,22,31H,5-8H2,1-2H3,(H5,23,24,25,27,32,34,35,36,37)/t12-,17-/m1/s1.

What are the key properties of (6R,7R)-3-[[3-amino-2-(2-hydroxyethyl)pyrazol-1-ium-1-yl]methyl]-7-[[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-[[3-amino-2-(2-hydroxyethyl)pyrazol-1-ium-1-yl]methyl]-7-[[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 595.62 g/mol, XLogP of -3.53, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[3-amino-2-(2-hydroxyethyl)pyrazol-1-ium-1-yl]methyl]-7-[[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 131717329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).