(6R,7R)-3-[(2-amino-3-methyl-1H-pyrrolo[3,2-b]pyridin-4-ium-4-yl)methyl]-7-[[(2Z)-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

C24H26N9O7S2+ — CID 89333256

About (6R,7R)-3-[(2-amino-3-methyl-1H-pyrrolo[3,2-b]pyridin-4-ium-4-yl)methyl]-7-[[(2Z)-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-[(2-amino-3-methyl-1H-pyrrolo[3,2-b]pyridin-4-ium-4-yl)methyl]-7-[[(2Z)-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 89333256) has the molecular formula C24H26N9O7S2+ and a molecular weight of 616.66 g/mol. Its IUPAC name is (6R,7R)-3-[(2-amino-3-methyl-1H-pyrrolo[3,2-b]pyridin-4-ium-4-yl)methyl]-7-[[(2Z)-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-[(2-amino-3-methyl-1H-pyrrolo[3,2-b]pyridin-4-ium-4-yl)methyl]-7-[[(2Z)-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: 89333256
• Molecular Formula: C24H26N9O7S2+
• Molecular Weight: 616.66 g/mol
• Exact Mass: 616.14
• IUPAC Name: (6R,7R)-3-[(2-amino-3-methyl-1H-pyrrolo[3,2-b]pyridin-4-ium-4-yl)methyl]-7-[[(2Z)-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: Cc1c(N)[nH]c2ccc[n+](CC3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c5nsc(N)n5)[C@H]4SC3)c12
• InChI: InChI=1S/C24H25N9O7S2/c1-9-14-11(27-16(9)25)5-4-6-32(14)7-10-8-41-20-13(19(35)33(20)15(10)21(36)37)28-18(34)12(17-29-23(26)42-31-17)30-40-24(2,3)22(38)39/h4-6,13,20H,7-8H2,1-3H3,(H7,25,26,27,28,29,31,34,36,37,38,39)/p+1/b30-12-/t13-,20-/m1/s1
• InChIKey: YEMBOSZSBJBYOU-BSQTXYQTSA-O
• XLogP: -0.20
• TPSA: 243.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	616.66
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-[(2-amino-3-methyl-1H-pyrrolo[3,2-b]pyridin-4-ium-4-yl)methyl]-7-[[(2Z)-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-[(2-amino-3-methyl-1H-pyrrolo[3,2-b]pyridin-4-ium-4-yl)methyl]-7-[[(2Z)-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 89333256) is (6R,7R)-3-[(2-amino-3-methyl-1H-pyrrolo[3,2-b]pyridin-4-ium-4-yl)methyl]-7-[[(2Z)-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-[(2-amino-3-methyl-1H-pyrrolo[3,2-b]pyridin-4-ium-4-yl)methyl]-7-[[(2Z)-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-[(2-amino-3-methyl-1H-pyrrolo[3,2-b]pyridin-4-ium-4-yl)methyl]-7-[[(2Z)-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 Cc1c(N)[nH]c2ccc[n+](CC3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c5nsc(N)n5)[C@H]4SC3)c12.

What is the InChIKey of (6R,7R)-3-[(2-amino-3-methyl-1H-pyrrolo[3,2-b]pyridin-4-ium-4-yl)methyl]-7-[[(2Z)-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 YEMBOSZSBJBYOU-BSQTXYQTSA-O. The full InChI is InChI=1S/C24H25N9O7S2/c1-9-14-11(27-16(9)25)5-4-6-32(14)7-10-8-41-20-13(19(35)33(20)15(10)21(36)37)28-18(34)12(17-29-23(26)42-31-17)30-40-24(2,3)22(38)39/h4-6,13,20H,7-8H2,1-3H3,(H7,25,26,27,28,29,31,34,36,37,38,39)/p+1/b30-12-/t13-,20-/m1/s1.

What are the key properties of (6R,7R)-3-[(2-amino-3-methyl-1H-pyrrolo[3,2-b]pyridin-4-ium-4-yl)methyl]-7-[[(2Z)-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-[(2-amino-3-methyl-1H-pyrrolo[3,2-b]pyridin-4-ium-4-yl)methyl]-7-[[(2Z)-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 616.66 g/mol, XLogP of -0.20, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[(2-amino-3-methyl-1H-pyrrolo[3,2-b]pyridin-4-ium-4-yl)methyl]-7-[[(2Z)-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 89333256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).