benzhydryl (6S)-7-[[2-amino-2-(2-amino-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C35H35IN6O6S2 — CID 18649197

About benzhydryl (6S)-7-[[2-amino-2-(2-amino-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S)-7-[[2-amino-2-(2-amino-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 18649197) has the molecular formula C35H35IN6O6S2 and a molecular weight of 826.74 g/mol. Its IUPAC name is benzhydryl (6S)-7-[[2-amino-2-(2-amino-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S)-7-[[2-amino-2-(2-amino-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 18649197
• Molecular Formula: C35H35IN6O6S2
• Molecular Weight: 826.74 g/mol
• Exact Mass: 826.11
• IUPAC Name: benzhydryl (6S)-7-[[2-amino-2-(2-amino-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)(C)OC(=O)NC(N)(C(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CI)CS[C@@H]12)c1ccc2nc(N)sc2c1
• InChI: InChI=1S/C35H35IN6O6S2/c1-34(2,3)48-33(46)41-35(38,22-14-15-23-24(16-22)50-32(37)39-23)31(45)40-25-28(43)42-26(21(17-36)18-49-29(25)42)30(44)47-27(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-16,25,27,29H,17-18,38H2,1-3H3,(H2,37,39)(H,40,45)(H,41,46)/t25?,29-,35?/m0/s1
• InChIKey: FMGXYXQBOZNYFF-ZKIGRLESSA-N
• XLogP: 4.94
• TPSA: 178.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.74
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S)-7-[[2-amino-2-(2-amino-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6S)-7-[[2-amino-2-(2-amino-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 18649197) is benzhydryl (6S)-7-[[2-amino-2-(2-amino-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6S)-7-[[2-amino-2-(2-amino-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6S)-7-[[2-amino-2-(2-amino-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)OC(=O)NC(N)(C(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CI)CS[C@@H]12)c1ccc2nc(N)sc2c1.

What is the InChIKey of benzhydryl (6S)-7-[[2-amino-2-(2-amino-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is FMGXYXQBOZNYFF-ZKIGRLESSA-N. The full InChI is InChI=1S/C35H35IN6O6S2/c1-34(2,3)48-33(46)41-35(38,22-14-15-23-24(16-22)50-32(37)39-23)31(45)40-25-28(43)42-26(21(17-36)18-49-29(25)42)30(44)47-27(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-16,25,27,29H,17-18,38H2,1-3H3,(H2,37,39)(H,40,45)(H,41,46)/t25?,29-,35?/m0/s1.

What are the key properties of benzhydryl (6S)-7-[[2-amino-2-(2-amino-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6S)-7-[[2-amino-2-(2-amino-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 826.74 g/mol, XLogP of 4.94, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S)-7-[[2-amino-2-(2-amino-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 18649197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).