(6R,7R)-3-[[5-amino-1-methyl-4-(pyrrolidin-3-ylcarbamoylamino)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

C25H32N12O8S2 — CID 131738429

About (6R,7R)-3-[[5-amino-1-methyl-4-(pyrrolidin-3-ylcarbamoylamino)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-1-methyl-4-(pyrrolidin-3-ylcarbamoylamino)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 131738429) has the molecular formula C25H32N12O8S2 and a molecular weight of 692.74 g/mol. Its IUPAC name is (6R,7R)-3-[[5-amino-1-methyl-4-(pyrrolidin-3-ylcarbamoylamino)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-1-methyl-4-(pyrrolidin-3-ylcarbamoylamino)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: 131738429
• Molecular Formula: C25H32N12O8S2
• Molecular Weight: 692.74 g/mol
• Exact Mass: 692.19
• IUPAC Name: (6R,7R)-3-[[5-amino-1-methyl-4-(pyrrolidin-3-ylcarbamoylamino)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: Cn1c(N)c(NC(=O)NC2CCNC2)c[n+]1CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N/OC(C)(C)C(=O)O)c3nsc(N)n3)[C@H]2SC1
• InChI: InChI=1S/C25H32N12O8S2/c1-25(2,22(42)43)45-33-13(17-32-23(27)47-34-17)18(38)31-14-19(39)37-15(21(40)41)10(9-46-20(14)37)7-36-8-12(16(26)35(36)3)30-24(44)29-11-4-5-28-6-11/h8,11,14,20,26,28H,4-7,9H2,1-3H3,(H7,27,29,30,31,32,34,38,40,41,42,43,44)/b33-13+/t11?,14-,20-/m1/s1
• InChIKey: OSGCEJKHUYCZEO-UCEZTTOQSA-N
• XLogP: -3.50
• TPSA: 288.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.74
LogP ≤ 5	-3.50
H-Bond Donors ≤ 5	7
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-1-methyl-4-(pyrrolidin-3-ylcarbamoylamino)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-1-methyl-4-(pyrrolidin-3-ylcarbamoylamino)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 131738429) is (6R,7R)-3-[[5-amino-1-methyl-4-(pyrrolidin-3-ylcarbamoylamino)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-1-methyl-4-(pyrrolidin-3-ylcarbamoylamino)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-1-methyl-4-(pyrrolidin-3-ylcarbamoylamino)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 Cn1c(N)c(NC(=O)NC2CCNC2)c[n+]1CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N/OC(C)(C)C(=O)O)c3nsc(N)n3)[C@H]2SC1.

What is the InChIKey of (6R,7R)-3-[[5-amino-1-methyl-4-(pyrrolidin-3-ylcarbamoylamino)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 OSGCEJKHUYCZEO-UCEZTTOQSA-N. The full InChI is InChI=1S/C25H32N12O8S2/c1-25(2,22(42)43)45-33-13(17-32-23(27)47-34-17)18(38)31-14-19(39)37-15(21(40)41)10(9-46-20(14)37)7-36-8-12(16(26)35(36)3)30-24(44)29-11-4-5-28-6-11/h8,11,14,20,26,28H,4-7,9H2,1-3H3,(H7,27,29,30,31,32,34,38,40,41,42,43,44)/b33-13+/t11?,14-,20-/m1/s1.

What are the key properties of (6R,7R)-3-[[5-amino-1-methyl-4-(pyrrolidin-3-ylcarbamoylamino)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-1-methyl-4-(pyrrolidin-3-ylcarbamoylamino)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 692.74 g/mol, XLogP of -3.50, 11 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[5-amino-1-methyl-4-(pyrrolidin-3-ylcarbamoylamino)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 131738429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).