[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate

C49H61F3N4O13SSi2 — CID 58388850

IUPAC[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate
SMILESCOc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4ccc(C)cc4)C[C@H]1C(=O)N3COCC[Si](C)(C)C)N(COCC[Si](C)(C)C)C(=O)[C@@H]1CC(OS(=O)(=O)C(F)(F)F)=CN1C2=O
InChIInChI=1S/C49H61F3N4O13SSi2/c1-31-11-13-32(14-12-31)33-21-39-47(59)55(29-65-17-19-71(4,5)6)37-25-43(41(63-2)23-35(37)45(57)53(39)27-33)67-15-10-16-68-44-26-38-36(24-42(44)64-3)46(58)54-28-34(69-70(61,62)49(50,51)52)22-40(54)48(60)56(38)30-66-18-20-72(7,8)9/h11-14,23-28,39-40H,10,15-22,29-30H2,1-9H3/t39-,40-/m0/s1
InChIKeySQQGNHKZQFXMNS-ZAQUEYBZSA-N
MW1059.27 g/mol
LogP8.36
Rot. Bonds21

About [(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate

[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate (PubChem CID 58388850) has the molecular formula C49H61F3N4O13SSi2 and a molecular weight of 1059.27 g/mol. Its IUPAC name is [(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate
PubChem CID58388850
Molecular FormulaC49H61F3N4O13SSi2
Molecular Weight1059.27 g/mol
Exact Mass1058.34
IUPAC Name[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate
SMILESCOc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4ccc(C)cc4)C[C@H]1C(=O)N3COCC[Si](C)(C)C)N(COCC[Si](C)(C)C)C(=O)[C@@H]1CC(OS(=O)(=O)C(F)(F)F)=CN1C2=O
InChIInChI=1S/C49H61F3N4O13SSi2/c1-31-11-13-32(14-12-31)33-21-39-47(59)55(29-65-17-19-71(4,5)6)37-25-43(41(63-2)23-35(37)45(57)53(39)27-33)67-15-10-16-68-44-26-38-36(24-42(44)64-3)46(58)54-28-34(69-70(61,62)49(50,51)52)22-40(54)48(60)56(38)30-66-18-20-72(7,8)9/h11-14,23-28,39-40H,10,15-22,29-30H2,1-9H3/t39-,40-/m0/s1
InChIKeySQQGNHKZQFXMNS-ZAQUEYBZSA-N
XLogP8.36
TPSA179.99 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.27
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 [(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

disodium;(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6-sulfonato-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonate
CID 11857829
(6S,6aS)-3-[3-[[(6S,6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-6-(trioxidanylsulfanyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-fluorophenyl)-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid
CID 57932548
[(6aS)-3-[3-[[(6aS)-2-methoxy-8-methyl-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methyl-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate
CID 58330700
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
[(6aS)-3-[3-[[(6aS)-2-methoxy-8-methyl-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate
CID 58388841
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
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
[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methyl-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate
CID 58388856
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
(S)-2-(thien-2-yl)-7-methoxy-8-(3-((S)-7-methoxy-2-(trifluoromethanesulfonyloxy)-5,11-dioxo-10-((2-(trimethylsilyl)ethoxy)methyl)-5,10,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yloxy)propyloxy)-10-((2-(trimethylsilyl)ethoxy)methyl)-1H-pyrrolo[2,1-c][1,4]benzodiazepine-5,11(10H,11aH)-dione
CID 58388860
(6aS)-8-(4-fluorophenyl)-2,3-dimethoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 58658817
(6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-6-sulfanyloxyperoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-fluorophenyl)-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid
CID 59312457

Frequently Asked Questions

What is the IUPAC name of [(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate?
The IUPAC name of [(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate (CID 58388850) is [(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate?
The canonical SMILES for [(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate is COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4ccc(C)cc4)C[C@H]1C(=O)N3COCC[Si](C)(C)C)N(COCC[Si](C)(C)C)C(=O)[C@@H]1CC(OS(=O)(=O)C(F)(F)F)=CN1C2=O.
What is the InChIKey of [(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate?
The InChIKey is SQQGNHKZQFXMNS-ZAQUEYBZSA-N. The full InChI is InChI=1S/C49H61F3N4O13SSi2/c1-31-11-13-32(14-12-31)33-21-39-47(59)55(29-65-17-19-71(4,5)6)37-25-43(41(63-2)23-35(37)45(57)53(39)27-33)67-15-10-16-68-44-26-38-36(24-42(44)64-3)46(58)54-28-34(69-70(61,62)49(50,51)52)22-40(54)48(60)56(38)30-66-18-20-72(7,8)9/h11-14,23-28,39-40H,10,15-22,29-30H2,1-9H3/t39-,40-/m0/s1.
What are the key properties of [(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate?
[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate has a molecular weight of 1059.27 g/mol, XLogP of 8.36, 21 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate is sourced from PubChem (CID 58388850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).