(6R,7R)-3-[[5-amino-4-[3-(diaminomethylideneamino)propanoylamino]-1-methylpyrazol-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-carboxylic acid

C24H32N13O8S2+ — CID 131738432

About (6R,7R)-3-[[5-amino-4-[3-(diaminomethylideneamino)propanoylamino]-1-methylpyrazol-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-carboxylic acid

(6R,7R)-3-[[5-amino-4-[3-(diaminomethylideneamino)propanoylamino]-1-methylpyrazol-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-carboxylic acid (PubChem CID 131738432) has the molecular formula C24H32N13O8S2+ and a molecular weight of 694.74 g/mol. Its IUPAC name is (6R,7R)-3-[[5-amino-4-[3-(diaminomethylideneamino)propanoylamino]-1-methylpyrazol-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-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[[5-amino-4-[3-(diaminomethylideneamino)propanoylamino]-1-methylpyrazol-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-carboxylic acid
• PubChem CID: 131738432
• Molecular Formula: C24H32N13O8S2+
• Molecular Weight: 694.74 g/mol
• Exact Mass: 694.19
• IUPAC Name: (6R,7R)-3-[[5-amino-4-[3-(diaminomethylideneamino)propanoylamino]-1-methylpyrazol-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-carboxylic acid
• SMILES: Cn1c(N)c(NC(=O)CCN=C(N)N)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/C24H31N13O8S2/c1-24(2,21(43)44)45-33-12(16-32-23(28)47-34-16)17(39)31-13-18(40)37-14(20(41)42)9(8-46-19(13)37)6-36-7-10(15(25)35(36)3)30-11(38)4-5-29-22(26)27/h7,13,19,25H,4-6,8H2,1-3H3,(H10,26,27,28,29,30,31,32,34,38,39,41,42,43,44)/p+1/b33-12+/t13-,19-/m1/s1
• InChIKey: BXYWTZIYJLLIBF-CXHJGTQISA-O
• XLogP: -3.05
• TPSA: 325.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.74
LogP ≤ 5	-3.05
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-(diaminomethylideneamino)propanoylamino]-1-methylpyrazol-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-carboxylic acid?

The IUPAC name of (6R,7R)-3-[[5-amino-4-[3-(diaminomethylideneamino)propanoylamino]-1-methylpyrazol-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-carboxylic acid (CID 131738432) is (6R,7R)-3-[[5-amino-4-[3-(diaminomethylideneamino)propanoylamino]-1-methylpyrazol-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-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-[[5-amino-4-[3-(diaminomethylideneamino)propanoylamino]-1-methylpyrazol-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-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[[5-amino-4-[3-(diaminomethylideneamino)propanoylamino]-1-methylpyrazol-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-carboxylic acid is Cn1c(N)c(NC(=O)CCN=C(N)N)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-4-[3-(diaminomethylideneamino)propanoylamino]-1-methylpyrazol-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-carboxylic acid?

The InChIKey is BXYWTZIYJLLIBF-CXHJGTQISA-O. The full InChI is InChI=1S/C24H31N13O8S2/c1-24(2,21(43)44)45-33-12(16-32-23(28)47-34-16)17(39)31-13-18(40)37-14(20(41)42)9(8-46-19(13)37)6-36-7-10(15(25)35(36)3)30-11(38)4-5-29-22(26)27/h7,13,19,25H,4-6,8H2,1-3H3,(H10,26,27,28,29,30,31,32,34,38,39,41,42,43,44)/p+1/b33-12+/t13-,19-/m1/s1.

What are the key properties of (6R,7R)-3-[[5-amino-4-[3-(diaminomethylideneamino)propanoylamino]-1-methylpyrazol-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-carboxylic acid?

(6R,7R)-3-[[5-amino-4-[3-(diaminomethylideneamino)propanoylamino]-1-methylpyrazol-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-carboxylic acid has a molecular weight of 694.74 g/mol, XLogP of -3.05, 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-(diaminomethylideneamino)propanoylamino]-1-methylpyrazol-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-carboxylic acid is sourced from PubChem (CID 131738432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).