benzhydryl (6R,7R)-7-[3,5-bis[(6R,7R)-2-benzhydryloxycarbonyl-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1,3,5-triazinan-1-yl]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C66H57Cl3N6O9S3 — CID 11040529

About benzhydryl (6R,7R)-7-[3,5-bis[(6R,7R)-2-benzhydryloxycarbonyl-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1,3,5-triazinan-1-yl]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-7-[3,5-bis[(6R,7R)-2-benzhydryloxycarbonyl-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1,3,5-triazinan-1-yl]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 11040529) has the molecular formula C66H57Cl3N6O9S3 and a molecular weight of 1280.77 g/mol. Its IUPAC name is benzhydryl (6R,7R)-7-[3,5-bis[(6R,7R)-2-benzhydryloxycarbonyl-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1,3,5-triazinan-1-yl]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-7-[3,5-bis[(6R,7R)-2-benzhydryloxycarbonyl-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1,3,5-triazinan-1-yl]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 11040529
• Molecular Formula: C66H57Cl3N6O9S3
• Molecular Weight: 1280.77 g/mol
• Exact Mass: 1278.24
• IUPAC Name: benzhydryl (6R,7R)-7-[3,5-bis[(6R,7R)-2-benzhydryloxycarbonyl-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1,3,5-triazinan-1-yl]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=C(OC(c1ccccc1)c1ccccc1)C1=C(CCl)CS[C@@H]2[C@H](N3CN([C@@H]4C(=O)N5C(C(=O)OC(c6ccccc6)c6ccccc6)=C(CCl)CS[C@H]45)CN([C@@H]4C(=O)N5C(C(=O)OC(c6ccccc6)c6ccccc6)=C(CCl)CS[C@H]45)C3)C(=O)N12
• InChI: InChI=1S/C66H57Cl3N6O9S3/c67-31-46-34-85-61-52(58(76)73(61)49(46)64(79)82-55(40-19-7-1-8-20-40)41-21-9-2-10-22-41)70-37-71(53-59(77)74-50(47(32-68)35-86-62(53)74)65(80)83-56(42-23-11-3-12-24-42)43-25-13-4-14-26-43)39-72(38-70)54-60(78)75-51(48(33-69)36-87-63(54)75)66(81)84-57(44-27-15-5-16-28-44)45-29-17-6-18-30-45/h1-30,52-57,61-63H,31-39H2/t52-,53-,54-,61-,62-,63-/m1/s1
• InChIKey: JDBYLMATMFUDMY-KFNYOJBDSA-N
• XLogP: 10.11
• TPSA: 149.55 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1280.77
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-7-[3,5-bis[(6R,7R)-2-benzhydryloxycarbonyl-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1,3,5-triazinan-1-yl]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-7-[3,5-bis[(6R,7R)-2-benzhydryloxycarbonyl-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1,3,5-triazinan-1-yl]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 11040529) is benzhydryl (6R,7R)-7-[3,5-bis[(6R,7R)-2-benzhydryloxycarbonyl-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1,3,5-triazinan-1-yl]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7R)-7-[3,5-bis[(6R,7R)-2-benzhydryloxycarbonyl-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1,3,5-triazinan-1-yl]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7R)-7-[3,5-bis[(6R,7R)-2-benzhydryloxycarbonyl-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1,3,5-triazinan-1-yl]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(OC(c1ccccc1)c1ccccc1)C1=C(CCl)CS[C@@H]2[C@H](N3CN([C@@H]4C(=O)N5C(C(=O)OC(c6ccccc6)c6ccccc6)=C(CCl)CS[C@H]45)CN([C@@H]4C(=O)N5C(C(=O)OC(c6ccccc6)c6ccccc6)=C(CCl)CS[C@H]45)C3)C(=O)N12.

What is the InChIKey of benzhydryl (6R,7R)-7-[3,5-bis[(6R,7R)-2-benzhydryloxycarbonyl-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1,3,5-triazinan-1-yl]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is JDBYLMATMFUDMY-KFNYOJBDSA-N. The full InChI is InChI=1S/C66H57Cl3N6O9S3/c67-31-46-34-85-61-52(58(76)73(61)49(46)64(79)82-55(40-19-7-1-8-20-40)41-21-9-2-10-22-41)70-37-71(53-59(77)74-50(47(32-68)35-86-62(53)74)65(80)83-56(42-23-11-3-12-24-42)43-25-13-4-14-26-43)39-72(38-70)54-60(78)75-51(48(33-69)36-87-63(54)75)66(81)84-57(44-27-15-5-16-28-44)45-29-17-6-18-30-45/h1-30,52-57,61-63H,31-39H2/t52-,53-,54-,61-,62-,63-/m1/s1.

What are the key properties of benzhydryl (6R,7R)-7-[3,5-bis[(6R,7R)-2-benzhydryloxycarbonyl-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1,3,5-triazinan-1-yl]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7R)-7-[3,5-bis[(6R,7R)-2-benzhydryloxycarbonyl-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1,3,5-triazinan-1-yl]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1280.77 g/mol, XLogP of 10.11, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-7-[3,5-bis[(6R,7R)-2-benzhydryloxycarbonyl-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1,3,5-triazinan-1-yl]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 11040529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).