(6R)-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(isoquinolin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C28H26N6O7S — CID 88733150

About (6R)-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(isoquinolin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R)-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(isoquinolin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88733150) has the molecular formula C28H26N6O7S and a molecular weight of 590.62 g/mol. Its IUPAC name is (6R)-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(isoquinolin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R)-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(isoquinolin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88733150
• Molecular Formula: C28H26N6O7S
• Molecular Weight: 590.62 g/mol
• Exact Mass: 590.16
• IUPAC Name: (6R)-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(isoquinolin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4ccccc4c3)CS[C@H]12)c1cccc(N)n1)C(=O)O
• InChI: InChI=1S/C28H26N6O7S/c1-28(2,27(39)40)41-32-20(18-8-5-9-19(29)30-18)23(35)31-21-24(36)34-22(26(37)38)17(14-42-25(21)34)13-33-11-10-15-6-3-4-7-16(15)12-33/h3-12,21,25H,13-14H2,1-2H3,(H4-,29,30,31,35,37,38,39,40)/b32-20-/t21?,25-/m1/s1
• InChIKey: XRZFJTRXDPSWHT-FZTUADCQSA-N
• XLogP: -0.21
• TPSA: 191.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.62
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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)-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(isoquinolin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R)-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(isoquinolin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88733150) is (6R)-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(isoquinolin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R)-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(isoquinolin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R)-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(isoquinolin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4ccccc4c3)CS[C@H]12)c1cccc(N)n1)C(=O)O.

What is the InChIKey of (6R)-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(isoquinolin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is XRZFJTRXDPSWHT-FZTUADCQSA-N. The full InChI is InChI=1S/C28H26N6O7S/c1-28(2,27(39)40)41-32-20(18-8-5-9-19(29)30-18)23(35)31-21-24(36)34-22(26(37)38)17(14-42-25(21)34)13-33-11-10-15-6-3-4-7-16(15)12-33/h3-12,21,25H,13-14H2,1-2H3,(H4-,29,30,31,35,37,38,39,40)/b32-20-/t21?,25-/m1/s1.

What are the key properties of (6R)-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(isoquinolin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R)-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(isoquinolin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 590.62 g/mol, XLogP of -0.21, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(isoquinolin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88733150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).