(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C30H35N8O10S2+ — CID 53491776

About (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 53491776) has the molecular formula C30H35N8O10S2+ and a molecular weight of 731.79 g/mol. Its IUPAC name is (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 53491776
• Molecular Formula: C30H35N8O10S2+
• Molecular Weight: 731.79 g/mol
• Exact Mass: 731.19
• IUPAC Name: (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(O/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]34CCC(CC3)N(C(=O)c3cc(=O)c(O)c[nH]3)CC4)CS[C@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C30H34N8O10S2/c1-30(2,28(46)47)48-35-20(17-13-50-29(31)33-17)23(41)34-21-25(43)37-22(27(44)45)14(12-49-26(21)37)11-38-6-3-15(4-7-38)36(5-8-38)24(42)16-9-18(39)19(40)10-32-16/h9-10,13,15,21,26H,3-8,11-12H2,1-2H3,(H6-,31,32,33,34,35,39,40,41,42,44,45,46,47)/p+1/t15?,21-,26-,38?/m1/s1
• InChIKey: NMDJWQKYUMELFG-HRQHNWCESA-O
• XLogP: -0.42
• TPSA: 257.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.79
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 53491776) is (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(O/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]34CCC(CC3)N(C(=O)c3cc(=O)c(O)c[nH]3)CC4)CS[C@H]12)c1csc(N)n1)C(=O)O.

What is the InChIKey of (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NMDJWQKYUMELFG-HRQHNWCESA-O. The full InChI is InChI=1S/C30H34N8O10S2/c1-30(2,28(46)47)48-35-20(17-13-50-29(31)33-17)23(41)34-21-25(43)37-22(27(44)45)14(12-49-26(21)37)11-38-6-3-15(4-7-38)36(5-8-38)24(42)16-9-18(39)19(40)10-32-16/h9-10,13,15,21,26H,3-8,11-12H2,1-2H3,(H6-,31,32,33,34,35,39,40,41,42,44,45,46,47)/p+1/t15?,21-,26-,38?/m1/s1.

What are the key properties of (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 731.79 g/mol, XLogP of -0.42, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 53491776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).