2,2,2-trichloroethyl (6S,6aS)-3-[3-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C44H51Cl6F3N4O13SSi — CID 58330704

IUPAC2,2,2-trichloroethyl (6S,6aS)-3-[3-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESCOc1cc2c(cc1OCCCOc1cc3c(cc1C)C(=O)N1C=C(OS(=O)(=O)C(F)(F)F)C[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)N3C(=O)OCC(Cl)(Cl)Cl)N(C(=O)OCC(Cl)(Cl)Cl)[C@@H](C)[C@@H]1CC(C)=CN1C2=O
InChIInChI=1S/C44H51Cl6F3N4O13SSi/c1-23-13-29-25(3)56(39(60)67-21-42(45,46)47)30-18-35(34(64-7)16-28(30)37(59)54(29)19-23)66-12-10-11-65-33-17-31-27(14-24(33)2)36(58)55-20-26(69-71(62,63)44(51,52)53)15-32(55)38(70-72(8,9)41(4,5)6)57(31)40(61)68-22-43(48,49)50/h14,16-20,25,29,32,38H,10-13,15,21-22H2,1-9H3/t25-,29-,32-,38-/m0/s1
InChIKeyVCVGXARGHGWLLU-KGKAXZMVSA-N
MW1173.77 g/mol
LogP11.28
Rot. Bonds13

About 2,2,2-trichloroethyl (6S,6aS)-3-[3-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

2,2,2-trichloroethyl (6S,6aS)-3-[3-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 58330704) has the molecular formula C44H51Cl6F3N4O13SSi and a molecular weight of 1173.77 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (6S,6aS)-3-[3-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (6S,6aS)-3-[3-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
PubChem CID58330704
Molecular FormulaC44H51Cl6F3N4O13SSi
Molecular Weight1173.77 g/mol
Exact Mass1170.10
IUPAC Name2,2,2-trichloroethyl (6S,6aS)-3-[3-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESCOc1cc2c(cc1OCCCOc1cc3c(cc1C)C(=O)N1C=C(OS(=O)(=O)C(F)(F)F)C[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)N3C(=O)OCC(Cl)(Cl)Cl)N(C(=O)OCC(Cl)(Cl)Cl)[C@@H](C)[C@@H]1CC(C)=CN1C2=O
InChIInChI=1S/C44H51Cl6F3N4O13SSi/c1-23-13-29-25(3)56(39(60)67-21-42(45,46)47)30-18-35(34(64-7)16-28(30)37(59)54(29)19-23)66-12-10-11-65-33-17-31-27(14-24(33)2)36(58)55-20-26(69-71(62,63)44(51,52)53)15-32(55)38(70-72(8,9)41(4,5)6)57(31)40(61)68-22-43(48,49)50/h14,16-20,25,29,32,38H,10-13,15,21-22H2,1-9H3/t25-,29-,32-,38-/m0/s1
InChIKeyVCVGXARGHGWLLU-KGKAXZMVSA-N
XLogP11.28
TPSA179.99 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001173.77
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 2,2,2-trichloroethyl (6S,6aS)-3-[3-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (6S,6aS)-3-[3-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (6S,6aS)-3-[3-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 58330704) is 2,2,2-trichloroethyl (6S,6aS)-3-[3-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (6S,6aS)-3-[3-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (6S,6aS)-3-[3-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is COc1cc2c(cc1OCCCOc1cc3c(cc1C)C(=O)N1C=C(OS(=O)(=O)C(F)(F)F)C[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)N3C(=O)OCC(Cl)(Cl)Cl)N(C(=O)OCC(Cl)(Cl)Cl)[C@@H](C)[C@@H]1CC(C)=CN1C2=O.
What is the InChIKey of 2,2,2-trichloroethyl (6S,6aS)-3-[3-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The InChIKey is VCVGXARGHGWLLU-KGKAXZMVSA-N. The full InChI is InChI=1S/C44H51Cl6F3N4O13SSi/c1-23-13-29-25(3)56(39(60)67-21-42(45,46)47)30-18-35(34(64-7)16-28(30)37(59)54(29)19-23)66-12-10-11-65-33-17-31-27(14-24(33)2)36(58)55-20-26(69-71(62,63)44(51,52)53)15-32(55)38(70-72(8,9)41(4,5)6)57(31)40(61)68-22-43(48,49)50/h14,16-20,25,29,32,38H,10-13,15,21-22H2,1-9H3/t25-,29-,32-,38-/m0/s1.
What are the key properties of 2,2,2-trichloroethyl (6S,6aS)-3-[3-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
2,2,2-trichloroethyl (6S,6aS)-3-[3-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1173.77 g/mol, XLogP of 11.28, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (6S,6aS)-3-[3-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 58330704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).