(6R,7R)-7-amino-3-[(E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide

C24H32IN5O6S — CID 70032126

About (6R,7R)-7-amino-3-[(E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide

(6R,7R)-7-amino-3-[(E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide (PubChem CID 70032126) has the molecular formula C24H32IN5O6S and a molecular weight of 645.52 g/mol. Its IUPAC name is (6R,7R)-7-amino-3-[(E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: (6R,7R)-7-amino-3-[(E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide
• PubChem CID: 70032126
• Molecular Formula: C24H32IN5O6S
• Molecular Weight: 645.52 g/mol
• Exact Mass: 645.11
• IUPAC Name: (6R,7R)-7-amino-3-[(E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide
• SMILES: CC(C)(C)OC(=O)NCCCNC(=O)c1cc[n+](C/C=C/C2=C(C(=O)[O-])N3C(=O)[C@@H](N)[C@H]3SC2)cc1.I
• InChI: InChI=1S/C24H31N5O6S.HI/c1-24(2,3)35-23(34)27-10-5-9-26-19(30)15-7-12-28(13-8-15)11-4-6-16-14-36-21-17(25)20(31)29(21)18(16)22(32)33;/h4,6-8,12-13,17,21H,5,9-11,14,25H2,1-3H3,(H2-,26,27,30,32,33,34);1H/b6-4+;/t17-,21-;/m1./s1
• InChIKey: WSOFTHGWSIBUAX-MWDVQDCDSA-N
• XLogP: 0.04
• TPSA: 157.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.52
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-3-[(E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide?

The IUPAC name of (6R,7R)-7-amino-3-[(E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide (CID 70032126) is (6R,7R)-7-amino-3-[(E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide.

What is the SMILES notation for (6R,7R)-7-amino-3-[(E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide?

The canonical SMILES for (6R,7R)-7-amino-3-[(E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide is CC(C)(C)OC(=O)NCCCNC(=O)c1cc[n+](C/C=C/C2=C(C(=O)[O-])N3C(=O)[C@@H](N)[C@H]3SC2)cc1.I.

What is the InChIKey of (6R,7R)-7-amino-3-[(E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide?

The InChIKey is WSOFTHGWSIBUAX-MWDVQDCDSA-N. The full InChI is InChI=1S/C24H31N5O6S.HI/c1-24(2,3)35-23(34)27-10-5-9-26-19(30)15-7-12-28(13-8-15)11-4-6-16-14-36-21-17(25)20(31)29(21)18(16)22(32)33;/h4,6-8,12-13,17,21H,5,9-11,14,25H2,1-3H3,(H2-,26,27,30,32,33,34);1H/b6-4+;/t17-,21-;/m1./s1.

What are the key properties of (6R,7R)-7-amino-3-[(E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide?

(6R,7R)-7-amino-3-[(E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide has a molecular weight of 645.52 g/mol, XLogP of 0.04, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-amino-3-[(E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide is sourced from PubChem (CID 70032126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).