(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H26N7O7S2+ — CID 46829558

About (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-4-ium-4-ylmethyl)-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-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 46829558) has the molecular formula C23H26N7O7S2+ and a molecular weight of 576.64 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-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-4-ium-4-ylmethyl)-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-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 46829558
• Molecular Formula: C23H26N7O7S2+
• Molecular Weight: 576.64 g/mol
• Exact Mass: 576.13
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-4-ium-4-ylmethyl)-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+]34C=NC=C3CCC4)CS[C@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C23H25N7O7S2/c1-23(2,21(35)36)37-28-14(13-9-39-22(24)26-13)17(31)27-15-18(32)29-16(20(33)34)11(8-38-19(15)29)7-30-5-3-4-12(30)6-25-10-30/h6,9-10,15,19H,3-5,7-8H2,1-2H3,(H4-,24,26,27,31,33,34,35,36)/p+1/b28-14-/t15-,19-,30?/m1/s1
• InChIKey: XVYURVKVXPKBQL-RFWNAQPASA-O
• XLogP: 0.54
• TPSA: 196.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.64
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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_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-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-4-ium-4-ylmethyl)-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-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 46829558) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-4-ium-4-ylmethyl)-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-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-4-ium-4-ylmethyl)-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-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-4-ium-4-ylmethyl)-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+]34C=NC=C3CCC4)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-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is XVYURVKVXPKBQL-RFWNAQPASA-O. The full InChI is InChI=1S/C23H25N7O7S2/c1-23(2,21(35)36)37-28-14(13-9-39-22(24)26-13)17(31)27-15-18(32)29-16(20(33)34)11(8-38-19(15)29)7-30-5-3-4-12(30)6-25-10-30/h6,9-10,15,19H,3-5,7-8H2,1-2H3,(H4-,24,26,27,31,33,34,35,36)/p+1/b28-14-/t15-,19-,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-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-4-ium-4-ylmethyl)-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-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 576.64 g/mol, XLogP of 0.54, 9 rotatable bonds, 4 hydrogen bond donors, and 11 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-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 46829558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).