(6R,7R)-3-[[5-amino-4-(3-aminopropanoylamino)-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

C23H30N11O8S2+ — CID 131738434

About (6R,7R)-3-[[5-amino-4-(3-aminopropanoylamino)-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-aminopropanoylamino)-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 131738434) has the molecular formula C23H30N11O8S2+ and a molecular weight of 652.70 g/mol. Its IUPAC name is (6R,7R)-3-[[5-amino-4-(3-aminopropanoylamino)-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-aminopropanoylamino)-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: 131738434
• Molecular Formula: C23H30N11O8S2+
• Molecular Weight: 652.70 g/mol
• Exact Mass: 652.17
• IUPAC Name: (6R,7R)-3-[[5-amino-4-(3-aminopropanoylamino)-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+]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/C23H29N11O8S2/c1-23(2,21(40)41)42-30-12(16-29-22(26)44-31-16)17(36)28-13-18(37)34-14(20(38)39)9(8-43-19(13)34)6-33-7-10(15(25)32(33)3)27-11(35)4-5-24/h7,13,19,25H,4-6,8,24H2,1-3H3,(H6,26,27,28,29,31,35,36,38,39,40,41)/p+1/b30-12+/t13-,19-/m1/s1
• InChIKey: KTKVKIRPFAWGHR-FTTFZOMXSA-O
• XLogP: -2.36
• TPSA: 287.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.70
LogP ≤ 5	-2.36
H-Bond Donors ≤ 5	7
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-[[5-amino-4-(3-aminopropanoylamino)-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-aminopropanoylamino)-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 131738434) is (6R,7R)-3-[[5-amino-4-(3-aminopropanoylamino)-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-aminopropanoylamino)-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-aminopropanoylamino)-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+]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-aminopropanoylamino)-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 KTKVKIRPFAWGHR-FTTFZOMXSA-O. The full InChI is InChI=1S/C23H29N11O8S2/c1-23(2,21(40)41)42-30-12(16-29-22(26)44-31-16)17(36)28-13-18(37)34-14(20(38)39)9(8-43-19(13)34)6-33-7-10(15(25)32(33)3)27-11(35)4-5-24/h7,13,19,25H,4-6,8,24H2,1-3H3,(H6,26,27,28,29,31,35,36,38,39,40,41)/p+1/b30-12+/t13-,19-/m1/s1.

What are the key properties of (6R,7R)-3-[[5-amino-4-(3-aminopropanoylamino)-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-aminopropanoylamino)-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 652.70 g/mol, XLogP of -2.36, 12 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[5-amino-4-(3-aminopropanoylamino)-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 131738434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).