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

C46H58Cl3F3N4O14SSi — CID 58388846

IUPACethyl (6S,6aS)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESCCOC(=O)N1c2cc(OCCCCCOc3cc4c(cc3OC)C(=O)N3C=C(OS(=O)(=O)C(F)(F)F)C[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)N4C(=O)OCC(Cl)(Cl)Cl)c(OC)cc2C(=O)N2C=C(C)C[C@H]2[C@@H]1C
InChIInChI=1S/C46H58Cl3F3N4O14SSi/c1-11-65-42(59)55-27(3)31-17-26(2)23-53(31)39(57)29-19-35(63-7)37(21-32(29)55)66-15-13-12-14-16-67-38-22-33-30(20-36(38)64-8)40(58)54-24-28(69-71(61,62)46(50,51)52)18-34(54)41(70-72(9,10)44(4,5)6)56(33)43(60)68-25-45(47,48)49/h19-24,27,31,34,41H,11-18,25H2,1-10H3/t27-,31-,34-,41-/m0/s1
InChIKeyINLQJMDZBBBXRD-SLXMMPFNSA-N
MW1114.49 g/mol
LogP10.41
Rot. Bonds16

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

ethyl (6S,6aS)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 58388846) has the molecular formula C46H58Cl3F3N4O14SSi and a molecular weight of 1114.49 g/mol. Its IUPAC name is ethyl (6S,6aS)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6S,6aS)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
PubChem CID58388846
Molecular FormulaC46H58Cl3F3N4O14SSi
Molecular Weight1114.49 g/mol
Exact Mass1112.25
IUPAC Nameethyl (6S,6aS)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESCCOC(=O)N1c2cc(OCCCCCOc3cc4c(cc3OC)C(=O)N3C=C(OS(=O)(=O)C(F)(F)F)C[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)N4C(=O)OCC(Cl)(Cl)Cl)c(OC)cc2C(=O)N2C=C(C)C[C@H]2[C@@H]1C
InChIInChI=1S/C46H58Cl3F3N4O14SSi/c1-11-65-42(59)55-27(3)31-17-26(2)23-53(31)39(57)29-19-35(63-7)37(21-32(29)55)66-15-13-12-14-16-67-38-22-33-30(20-36(38)64-8)40(58)54-24-28(69-71(61,62)46(50,51)52)18-34(54)41(70-72(9,10)44(4,5)6)56(33)43(60)68-25-45(47,48)49/h19-24,27,31,34,41H,11-18,25H2,1-10H3/t27-,31-,34-,41-/m0/s1
InChIKeyINLQJMDZBBBXRD-SLXMMPFNSA-N
XLogP10.41
TPSA189.22 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.49
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (6S,6aS)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of ethyl (6S,6aS)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 58388846) is ethyl (6S,6aS)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-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 ethyl (6S,6aS)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for ethyl (6S,6aS)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is CCOC(=O)N1c2cc(OCCCCCOc3cc4c(cc3OC)C(=O)N3C=C(OS(=O)(=O)C(F)(F)F)C[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)N4C(=O)OCC(Cl)(Cl)Cl)c(OC)cc2C(=O)N2C=C(C)C[C@H]2[C@@H]1C.
What is the InChIKey of ethyl (6S,6aS)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The InChIKey is INLQJMDZBBBXRD-SLXMMPFNSA-N. The full InChI is InChI=1S/C46H58Cl3F3N4O14SSi/c1-11-65-42(59)55-27(3)31-17-26(2)23-53(31)39(57)29-19-35(63-7)37(21-32(29)55)66-15-13-12-14-16-67-38-22-33-30(20-36(38)64-8)40(58)54-24-28(69-71(61,62)46(50,51)52)18-34(54)41(70-72(9,10)44(4,5)6)56(33)43(60)68-25-45(47,48)49/h19-24,27,31,34,41H,11-18,25H2,1-10H3/t27-,31-,34-,41-/m0/s1.
What are the key properties of ethyl (6S,6aS)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
ethyl (6S,6aS)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-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 1114.49 g/mol, XLogP of 10.41, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S,6aS)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-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 58388846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).