(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)oxymethyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C32H34N7O12S2+ — CID 78321863

About (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)oxymethyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-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-[[4-[(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)oxymethyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 78321863) has the molecular formula C32H34N7O12S2+ and a molecular weight of 772.79 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-[[4-[(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)oxymethyl]-1-azoniabicyclo[2.2.1]heptan-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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)oxymethyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 78321863
• Molecular Formula: C32H34N7O12S2+
• Molecular Weight: 772.79 g/mol
• Exact Mass: 772.17
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)oxymethyl]-1-azoniabicyclo[2.2.1]heptan-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(CON5C(=O)c6cc(O)c(O)cc6C5=O)(CC3)C4)CS[C@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C32H33N7O12S2/c1-31(2,29(48)49)51-36-20(17-11-53-30(33)34-17)23(42)35-21-26(45)37-22(28(46)47)14(10-52-27(21)37)9-39-5-3-32(12-39,4-6-39)13-50-38-24(43)15-7-18(40)19(41)8-16(15)25(38)44/h7-8,11,21,27H,3-6,9-10,12-13H2,1-2H3,(H6-,33,34,35,36,40,41,42,43,44,46,47,48,49)/p+1/t21-,27-,32?,39?/m1/s1
• InChIKey: XCTLGVLVJYQLDI-RCOLRDEHSA-O
• XLogP: 0.30
• TPSA: 271.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.79
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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': 'phthalimide', '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-[[4-[(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)oxymethyl]-1-azoniabicyclo[2.2.1]heptan-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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)oxymethyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 78321863) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)oxymethyl]-1-azoniabicyclo[2.2.1]heptan-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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)oxymethyl]-1-azoniabicyclo[2.2.1]heptan-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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)oxymethyl]-1-azoniabicyclo[2.2.1]heptan-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(CON5C(=O)c6cc(O)c(O)cc6C5=O)(CC3)C4)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-[[4-[(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)oxymethyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is XCTLGVLVJYQLDI-RCOLRDEHSA-O. The full InChI is InChI=1S/C32H33N7O12S2/c1-31(2,29(48)49)51-36-20(17-11-53-30(33)34-17)23(42)35-21-26(45)37-22(28(46)47)14(10-52-27(21)37)9-39-5-3-32(12-39,4-6-39)13-50-38-24(43)15-7-18(40)19(41)8-16(15)25(38)44/h7-8,11,21,27H,3-6,9-10,12-13H2,1-2H3,(H6-,33,34,35,36,40,41,42,43,44,46,47,48,49)/p+1/t21-,27-,32?,39?/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-[[4-[(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)oxymethyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-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-[[4-[(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)oxymethyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 772.79 g/mol, XLogP of 0.30, 12 rotatable bonds, 6 hydrogen bond donors, and 15 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-[[4-[(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)oxymethyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 78321863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).