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

C34H35N6O9S2+ — CID 138504264

About (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(Z)-2-[4-[(5,6-dihydroxy-2-methyl-1,3-dihydroisoindol-2-ium-2-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-[(Z)-2-[4-[(5,6-dihydroxy-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 138504264) has the molecular formula C34H35N6O9S2+ and a molecular weight of 735.82 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-[(Z)-2-[4-[(5,6-dihydroxy-2-methyl-1,3-dihydroisoindol-2-ium-2-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-[(Z)-2-[4-[(5,6-dihydroxy-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 138504264
• Molecular Formula: C34H35N6O9S2+
• Molecular Weight: 735.82 g/mol
• Exact Mass: 735.19
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(Z)-2-[4-[(5,6-dihydroxy-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)methyl]phenyl]ethenyl]-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=C\c3ccc(C[N+]4(C)Cc5cc(O)c(O)cc5C4)cc3)CS[C@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C34H34N6O9S2/c1-34(2,32(47)48)49-38-25(22-16-51-33(35)36-22)28(43)37-26-29(44)39-27(31(45)46)19(15-50-30(26)39)9-8-17-4-6-18(7-5-17)12-40(3)13-20-10-23(41)24(42)11-21(20)14-40/h4-11,16,26,30H,12-15H2,1-3H3,(H6-,35,36,37,38,41,42,43,45,46,47,48)/p+1/b9-8-/t26-,30-/m1/s1
• InChIKey: YYWBRGKPIVILJH-ZAZZXRLPSA-O
• XLogP: 2.83
• TPSA: 224.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	735.82
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(Z)-2-[4-[(5,6-dihydroxy-2-methyl-1,3-dihydroisoindol-2-ium-2-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-[(Z)-2-[4-[(5,6-dihydroxy-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 138504264) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(Z)-2-[4-[(5,6-dihydroxy-2-methyl-1,3-dihydroisoindol-2-ium-2-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-[(Z)-2-[4-[(5,6-dihydroxy-2-methyl-1,3-dihydroisoindol-2-ium-2-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-[(Z)-2-[4-[(5,6-dihydroxy-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)methyl]phenyl]ethenyl]-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=C\c3ccc(C[N+]4(C)Cc5cc(O)c(O)cc5C4)cc3)CS[C@H]12)c1csc(N)n1)C(=O)O.

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-[(Z)-2-[4-[(5,6-dihydroxy-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is YYWBRGKPIVILJH-ZAZZXRLPSA-O. The full InChI is InChI=1S/C34H34N6O9S2/c1-34(2,32(47)48)49-38-25(22-16-51-33(35)36-22)28(43)37-26-29(44)39-27(31(45)46)19(15-50-30(26)39)9-8-17-4-6-18(7-5-17)12-40(3)13-20-10-23(41)24(42)11-21(20)14-40/h4-11,16,26,30H,12-15H2,1-3H3,(H6-,35,36,37,38,41,42,43,45,46,47,48)/p+1/b9-8-/t26-,30-/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-[(Z)-2-[4-[(5,6-dihydroxy-2-methyl-1,3-dihydroisoindol-2-ium-2-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-[(Z)-2-[4-[(5,6-dihydroxy-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 735.82 g/mol, XLogP of 2.83, 11 rotatable bonds, 6 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-[(Z)-2-[4-[(5,6-dihydroxy-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 138504264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).