(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-3-(5,6-dihydroxy-3-methylbenzimidazol-3-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C27H27N7O9S2 — CID 15223127

About (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-3-(5,6-dihydroxy-3-methylbenzimidazol-3-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-3-(5,6-dihydroxy-3-methylbenzimidazol-3-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 15223127) has the molecular formula C27H27N7O9S2 and a molecular weight of 657.69 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)-3-(5,6-dihydroxy-3-methylbenzimidazol-3-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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)-3-(5,6-dihydroxy-3-methylbenzimidazol-3-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 15223127
• Molecular Formula: C27H27N7O9S2
• Molecular Weight: 657.69 g/mol
• Exact Mass: 657.13
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-3-(5,6-dihydroxy-3-methylbenzimidazol-3-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C[n+]1cn(C/C=C/C2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3SC2)c2cc(O)c(O)cc21
• InChI: InChI=1S/C27H27N7O9S2/c1-27(2,25(41)42)43-31-18(13-10-45-26(28)29-13)21(37)30-19-22(38)34-20(24(39)40)12(9-44-23(19)34)5-4-6-33-11-32(3)14-7-16(35)17(36)8-15(14)33/h4-5,7-8,10-11,19,23H,6,9H2,1-3H3,(H6-,28,29,30,31,35,36,37,39,40,41,42)/b5-4+/t19-,23-/m1/s1
• InChIKey: DDSCKKSIDXJTHX-PYDVXLROSA-N
• XLogP: -0.84
• TPSA: 236.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.69
LogP ≤ 5	-0.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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-[(E)-3-(5,6-dihydroxy-3-methylbenzimidazol-3-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

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)-3-(5,6-dihydroxy-3-methylbenzimidazol-3-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 15223127) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-3-(5,6-dihydroxy-3-methylbenzimidazol-3-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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)-3-(5,6-dihydroxy-3-methylbenzimidazol-3-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

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)-3-(5,6-dihydroxy-3-methylbenzimidazol-3-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C[n+]1cn(C/C=C/C2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3SC2)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-[(E)-3-(5,6-dihydroxy-3-methylbenzimidazol-3-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is DDSCKKSIDXJTHX-PYDVXLROSA-N. The full InChI is InChI=1S/C27H27N7O9S2/c1-27(2,25(41)42)43-31-18(13-10-45-26(28)29-13)21(37)30-19-22(38)34-20(24(39)40)12(9-44-23(19)34)5-4-6-33-11-32(3)14-7-16(35)17(36)8-15(14)33/h4-5,7-8,10-11,19,23H,6,9H2,1-3H3,(H6-,28,29,30,31,35,36,37,39,40,41,42)/b5-4+/t19-,23-/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)-3-(5,6-dihydroxy-3-methylbenzimidazol-3-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-3-(5,6-dihydroxy-3-methylbenzimidazol-3-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 657.69 g/mol, XLogP of -0.84, 10 rotatable bonds, 5 hydrogen bond donors, and 14 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)-3-(5,6-dihydroxy-3-methylbenzimidazol-3-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 15223127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).