(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[4-[(3,4-dimethoxypyridin-1-ium-1-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C32H33N6O9S2+ — CID 138504356

About (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[4-[(3,4-dimethoxypyridin-1-ium-1-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[4-[(3,4-dimethoxypyridin-1-ium-1-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 138504356) has the molecular formula C32H33N6O9S2+ and a molecular weight of 709.78 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[4-[(3,4-dimethoxypyridin-1-ium-1-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[4-[(3,4-dimethoxypyridin-1-ium-1-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 138504356
• Molecular Formula: C32H33N6O9S2+
• Molecular Weight: 709.78 g/mol
• Exact Mass: 709.17
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[4-[(3,4-dimethoxypyridin-1-ium-1-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COc1cc[n+](Cc2ccc(/C=C/C3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c5csc(N)n5)[C@H]4SC3)cc2)cc1OC
• InChI: InChI=1S/C32H32N6O9S2/c1-32(2,30(43)44)47-36-23(20-16-49-31(33)34-20)26(39)35-24-27(40)38-25(29(41)42)19(15-48-28(24)38)10-9-17-5-7-18(8-6-17)13-37-12-11-21(45-3)22(14-37)46-4/h5-12,14,16,24,28H,13,15H2,1-4H3,(H4-,33,34,35,39,41,42,43,44)/p+1/b10-9+,36-23-/t24-,28-/m1/s1
• InChIKey: IYXHDCILKDZFHD-NFMFKOLTSA-O
• XLogP: 2.11
• TPSA: 206.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.78
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	4
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)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[4-[(3,4-dimethoxypyridin-1-ium-1-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[4-[(3,4-dimethoxypyridin-1-ium-1-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 138504356) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[4-[(3,4-dimethoxypyridin-1-ium-1-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[4-[(3,4-dimethoxypyridin-1-ium-1-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[4-[(3,4-dimethoxypyridin-1-ium-1-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COc1cc[n+](Cc2ccc(/C=C/C3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c5csc(N)n5)[C@H]4SC3)cc2)cc1OC.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[4-[(3,4-dimethoxypyridin-1-ium-1-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is IYXHDCILKDZFHD-NFMFKOLTSA-O. The full InChI is InChI=1S/C32H32N6O9S2/c1-32(2,30(43)44)47-36-23(20-16-49-31(33)34-20)26(39)35-24-27(40)38-25(29(41)42)19(15-48-28(24)38)10-9-17-5-7-18(8-6-17)13-37-12-11-21(45-3)22(14-37)46-4/h5-12,14,16,24,28H,13,15H2,1-4H3,(H4-,33,34,35,39,41,42,43,44)/p+1/b10-9+,36-23-/t24-,28-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[4-[(3,4-dimethoxypyridin-1-ium-1-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[4-[(3,4-dimethoxypyridin-1-ium-1-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 709.78 g/mol, XLogP of 2.11, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[4-[(3,4-dimethoxypyridin-1-ium-1-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 138504356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).