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]-8-(3-aminophenyl)-2-methoxy-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C51H61Cl3F3N5O14SSi — CID 58388851

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]-8-(3-aminophenyl)-2-methoxy-6-methyl-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(c3cccc(N)c3)C[C@H]2[C@@H]1C
InChIInChI=1S/C51H61Cl3F3N5O14SSi/c1-10-71-47(65)61-29(2)36-20-31(30-15-14-16-32(58)19-30)26-59(36)44(63)34-22-40(69-6)42(24-37(34)61)72-17-12-11-13-18-73-43-25-38-35(23-41(43)70-7)45(64)60-27-33(75-77(67,68)51(55,56)57)21-39(60)46(76-78(8,9)49(3,4)5)62(38)48(66)74-28-50(52,53)54/h14-16,19,22-27,29,36,39,46H,10-13,17-18,20-21,28,58H2,1-9H3/t29-,36-,39-,46-/m0/s1
InChIKeySUPAYYJHHXQXLF-NEFYUAPISA-N
MW1191.58 g/mol
LogP11.13
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]-8-(3-aminophenyl)-2-methoxy-6-methyl-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]-8-(3-aminophenyl)-2-methoxy-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 58388851) has the molecular formula C51H61Cl3F3N5O14SSi and a molecular weight of 1191.58 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]-8-(3-aminophenyl)-2-methoxy-6-methyl-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]-8-(3-aminophenyl)-2-methoxy-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
PubChem CID58388851
Molecular FormulaC51H61Cl3F3N5O14SSi
Molecular Weight1191.58 g/mol
Exact Mass1189.27
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]-8-(3-aminophenyl)-2-methoxy-6-methyl-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(c3cccc(N)c3)C[C@H]2[C@@H]1C
InChIInChI=1S/C51H61Cl3F3N5O14SSi/c1-10-71-47(65)61-29(2)36-20-31(30-15-14-16-32(58)19-30)26-59(36)44(63)34-22-40(69-6)42(24-37(34)61)72-17-12-11-13-18-73-43-25-38-35(23-41(43)70-7)45(64)60-27-33(75-77(67,68)51(55,56)57)21-39(60)46(76-78(8,9)49(3,4)5)62(38)48(66)74-28-50(52,53)54/h14-16,19,22-27,29,36,39,46H,10-13,17-18,20-21,28,58H2,1-9H3/t29-,36-,39-,46-/m0/s1
InChIKeySUPAYYJHHXQXLF-NEFYUAPISA-N
XLogP11.13
TPSA215.24 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001191.58
LogP ≤ 511.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', '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]-8-(3-aminophenyl)-2-methoxy-6-methyl-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]-8-(3-aminophenyl)-2-methoxy-6-methyl-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]-8-(3-aminophenyl)-2-methoxy-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 58388851) 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]-8-(3-aminophenyl)-2-methoxy-6-methyl-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]-8-(3-aminophenyl)-2-methoxy-6-methyl-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]-8-(3-aminophenyl)-2-methoxy-6-methyl-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(c3cccc(N)c3)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]-8-(3-aminophenyl)-2-methoxy-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The InChIKey is SUPAYYJHHXQXLF-NEFYUAPISA-N. The full InChI is InChI=1S/C51H61Cl3F3N5O14SSi/c1-10-71-47(65)61-29(2)36-20-31(30-15-14-16-32(58)19-30)26-59(36)44(63)34-22-40(69-6)42(24-37(34)61)72-17-12-11-13-18-73-43-25-38-35(23-41(43)70-7)45(64)60-27-33(75-77(67,68)51(55,56)57)21-39(60)46(76-78(8,9)49(3,4)5)62(38)48(66)74-28-50(52,53)54/h14-16,19,22-27,29,36,39,46H,10-13,17-18,20-21,28,58H2,1-9H3/t29-,36-,39-,46-/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]-8-(3-aminophenyl)-2-methoxy-6-methyl-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]-8-(3-aminophenyl)-2-methoxy-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1191.58 g/mol, XLogP of 11.13, 17 rotatable bonds, 1 hydrogen bond donors, and 15 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]-8-(3-aminophenyl)-2-methoxy-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 58388851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).