(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-3-methylbenzimidazol-3-ium-1-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C33H32N7O9S2+ — CID 138504382

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-3-methylbenzimidazol-3-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-[(Z)-2-[4-[(5,6-dihydroxy-3-methylbenzimidazol-3-ium-1-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 138504382) has the molecular formula C33H32N7O9S2+ and a molecular weight of 734.79 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-[(Z)-2-[4-[(5,6-dihydroxy-3-methylbenzimidazol-3-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-[(Z)-2-[4-[(5,6-dihydroxy-3-methylbenzimidazol-3-ium-1-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 138504382
• Molecular Formula: C33H32N7O9S2+
• Molecular Weight: 734.79 g/mol
• Exact Mass: 734.17
• 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-3-methylbenzimidazol-3-ium-1-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C[n+]1cn(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)c2cc(O)c(O)cc21
• InChI: InChI=1S/C33H31N7O9S2/c1-33(2,31(47)48)49-37-24(19-14-51-32(34)35-19)27(43)36-25-28(44)40-26(30(45)46)18(13-50-29(25)40)9-8-16-4-6-17(7-5-16)12-39-15-38(3)20-10-22(41)23(42)11-21(20)39/h4-11,14-15,25,29H,12-13H2,1-3H3,(H6-,34,35,36,37,41,42,43,45,46,47,48)/p+1/b9-8-/t25-,29-/m1/s1
• InChIKey: WOJPDGUHXFZYTR-OTZDIWIISA-O
• XLogP: 2.00
• TPSA: 233.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.79
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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_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-[(Z)-2-[4-[(5,6-dihydroxy-3-methylbenzimidazol-3-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-[(Z)-2-[4-[(5,6-dihydroxy-3-methylbenzimidazol-3-ium-1-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 138504382) 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-3-methylbenzimidazol-3-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-[(Z)-2-[4-[(5,6-dihydroxy-3-methylbenzimidazol-3-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-[(Z)-2-[4-[(5,6-dihydroxy-3-methylbenzimidazol-3-ium-1-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[n+]1cn(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)c2cc(O)c(O)cc21.

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-3-methylbenzimidazol-3-ium-1-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is WOJPDGUHXFZYTR-OTZDIWIISA-O. The full InChI is InChI=1S/C33H31N7O9S2/c1-33(2,31(47)48)49-37-24(19-14-51-32(34)35-19)27(43)36-25-28(44)40-26(30(45)46)18(13-50-29(25)40)9-8-16-4-6-17(7-5-16)12-39-15-38(3)20-10-22(41)23(42)11-21(20)39/h4-11,14-15,25,29H,12-13H2,1-3H3,(H6-,34,35,36,37,41,42,43,45,46,47,48)/p+1/b9-8-/t25-,29-/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-3-methylbenzimidazol-3-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-[(Z)-2-[4-[(5,6-dihydroxy-3-methylbenzimidazol-3-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 734.79 g/mol, XLogP of 2.00, 11 rotatable bonds, 6 hydrogen bond donors, and 13 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-3-methylbenzimidazol-3-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 138504382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).