(6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(cyanomethoxyimino)acetyl]amino]-3-[3-[(2R,4R)-4-hydroxy-2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H27N8O7S2+ — CID 54120398

About (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(cyanomethoxyimino)acetyl]amino]-3-[3-[(2R,4R)-4-hydroxy-2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(cyanomethoxyimino)acetyl]amino]-3-[3-[(2R,4R)-4-hydroxy-2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54120398) has the molecular formula C22H27N8O7S2+ and a molecular weight of 579.64 g/mol. Its IUPAC name is (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(cyanomethoxyimino)acetyl]amino]-3-[3-[(2R,4R)-4-hydroxy-2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(cyanomethoxyimino)acetyl]amino]-3-[3-[(2R,4R)-4-hydroxy-2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54120398
• Molecular Formula: C22H27N8O7S2+
• Molecular Weight: 579.64 g/mol
• Exact Mass: 579.14
• IUPAC Name: (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(cyanomethoxyimino)acetyl]amino]-3-[3-[(2R,4R)-4-hydroxy-2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C[N+]1(CC=CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NOCC#N)c4nsc(N)n4)[C@@H]3SC2)C[C@H](O)C[C@@H]1CO
• InChI: InChI=1S/C22H26N8O7S2/c1-30(8-13(32)7-12(30)9-31)5-2-3-11-10-38-20-15(19(34)29(20)16(11)21(35)36)25-18(33)14(27-37-6-4-23)17-26-22(24)39-28-17/h2-3,12-13,15,20,31-32H,5-10H2,1H3,(H3-,24,25,26,28,33,35,36)/p+1/t12-,13-,15-,20+,30?/m1/s1
• InChIKey: NNHHVPSXRFLEHB-KQUGWUSMSA-O
• XLogP: -1.77
• TPSA: 224.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.64
LogP ≤ 5	-1.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(cyanomethoxyimino)acetyl]amino]-3-[3-[(2R,4R)-4-hydroxy-2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(cyanomethoxyimino)acetyl]amino]-3-[3-[(2R,4R)-4-hydroxy-2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54120398) is (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(cyanomethoxyimino)acetyl]amino]-3-[3-[(2R,4R)-4-hydroxy-2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(cyanomethoxyimino)acetyl]amino]-3-[3-[(2R,4R)-4-hydroxy-2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(cyanomethoxyimino)acetyl]amino]-3-[3-[(2R,4R)-4-hydroxy-2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[N+]1(CC=CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NOCC#N)c4nsc(N)n4)[C@@H]3SC2)C[C@H](O)C[C@@H]1CO.

What is the InChIKey of (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(cyanomethoxyimino)acetyl]amino]-3-[3-[(2R,4R)-4-hydroxy-2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NNHHVPSXRFLEHB-KQUGWUSMSA-O. The full InChI is InChI=1S/C22H26N8O7S2/c1-30(8-13(32)7-12(30)9-31)5-2-3-11-10-38-20-15(19(34)29(20)16(11)21(35)36)25-18(33)14(27-37-6-4-23)17-26-22(24)39-28-17/h2-3,12-13,15,20,31-32H,5-10H2,1H3,(H3-,24,25,26,28,33,35,36)/p+1/t12-,13-,15-,20+,30?/m1/s1.

What are the key properties of (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(cyanomethoxyimino)acetyl]amino]-3-[3-[(2R,4R)-4-hydroxy-2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(cyanomethoxyimino)acetyl]amino]-3-[3-[(2R,4R)-4-hydroxy-2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 579.64 g/mol, XLogP of -1.77, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(cyanomethoxyimino)acetyl]amino]-3-[3-[(2R,4R)-4-hydroxy-2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54120398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).