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-methyl-8-(4-methylphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C52H62Cl3F3N4O14SSi — CID 58388859

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-methyl-8-(4-methylphenyl)-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(c3ccc(C)cc3)C[C@H]2[C@@H]1C
InChIInChI=1S/C52H62Cl3F3N4O14SSi/c1-11-71-48(65)61-31(3)37-21-33(32-17-15-30(2)16-18-32)27-59(37)45(63)35-23-41(69-7)43(25-38(35)61)72-19-13-12-14-20-73-44-26-39-36(24-42(44)70-8)46(64)60-28-34(75-77(67,68)52(56,57)58)22-40(60)47(76-78(9,10)50(4,5)6)62(39)49(66)74-29-51(53,54)55/h15-18,23-28,31,37,40,47H,11-14,19-22,29H2,1-10H3/t31-,37-,40-,47-/m0/s1
InChIKeyKLCCBFNQYRJIJE-DSTHKJOWSA-N
MW1190.59 g/mol
LogP11.86
Rot. Bonds17

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-methyl-8-(4-methylphenyl)-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-methyl-8-(4-methylphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 58388859) has the molecular formula C52H62Cl3F3N4O14SSi and a molecular weight of 1190.59 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-methyl-8-(4-methylphenyl)-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-methyl-8-(4-methylphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
PubChem CID58388859
Molecular FormulaC52H62Cl3F3N4O14SSi
Molecular Weight1190.59 g/mol
Exact Mass1188.28
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-methyl-8-(4-methylphenyl)-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(c3ccc(C)cc3)C[C@H]2[C@@H]1C
InChIInChI=1S/C52H62Cl3F3N4O14SSi/c1-11-71-48(65)61-31(3)37-21-33(32-17-15-30(2)16-18-32)27-59(37)45(63)35-23-41(69-7)43(25-38(35)61)72-19-13-12-14-20-73-44-26-39-36(24-42(44)70-8)46(64)60-28-34(75-77(67,68)52(56,57)58)22-40(60)47(76-78(9,10)50(4,5)6)62(39)49(66)74-29-51(53,54)55/h15-18,23-28,31,37,40,47H,11-14,19-22,29H2,1-10H3/t31-,37-,40-,47-/m0/s1
InChIKeyKLCCBFNQYRJIJE-DSTHKJOWSA-N
XLogP11.86
TPSA189.22 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001190.59
LogP ≤ 511.86
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-methyl-8-(4-methylphenyl)-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 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-methyl-8-(4-methylphenyl)-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-methyl-8-(4-methylphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 58388859) 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-methyl-8-(4-methylphenyl)-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-methyl-8-(4-methylphenyl)-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-methyl-8-(4-methylphenyl)-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(c3ccc(C)cc3)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-methyl-8-(4-methylphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The InChIKey is KLCCBFNQYRJIJE-DSTHKJOWSA-N. The full InChI is InChI=1S/C52H62Cl3F3N4O14SSi/c1-11-71-48(65)61-31(3)37-21-33(32-17-15-30(2)16-18-32)27-59(37)45(63)35-23-41(69-7)43(25-38(35)61)72-19-13-12-14-20-73-44-26-39-36(24-42(44)70-8)46(64)60-28-34(75-77(67,68)52(56,57)58)22-40(60)47(76-78(9,10)50(4,5)6)62(39)49(66)74-29-51(53,54)55/h15-18,23-28,31,37,40,47H,11-14,19-22,29H2,1-10H3/t31-,37-,40-,47-/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-methyl-8-(4-methylphenyl)-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-methyl-8-(4-methylphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1190.59 g/mol, XLogP of 11.86, 17 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-methyl-8-(4-methylphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 58388859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).