[(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-thiophen-2-yl-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

C46H57F3N4O13S2Si2 — CID 58388860

IUPAC[(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-thiophen-2-yl-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(c4cccs4)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/C46H57F3N4O13S2Si2/c1-60-37-21-31-33(52(27-62-14-17-69(3,4)5)44(56)35-19-29(25-50(35)42(31)54)41-11-9-16-67-41)23-39(37)64-12-10-13-65-40-24-34-32(22-38(40)61-2)43(55)51-26-30(66-68(58,59)46(47,48)49)20-36(51)45(57)53(34)28-63-15-18-70(6,7)8/h9,11,16,21-26,35-36H,10,12-15,17-20,27-28H2,1-8H3/t35-,36-/m0/s1
InChIKeyPYGJDDAYIYSEBF-ZPGRZCPFSA-N
MW1051.28 g/mol
LogP8.11
Rot. Bonds21

About [(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-thiophen-2-yl-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-6,11-dioxo-8-thiophen-2-yl-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 58388860) has the molecular formula C46H57F3N4O13S2Si2 and a molecular weight of 1051.28 g/mol. Its IUPAC name is [(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-thiophen-2-yl-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-6,11-dioxo-8-thiophen-2-yl-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 CID58388860
Molecular FormulaC46H57F3N4O13S2Si2
Molecular Weight1051.28 g/mol
Exact Mass1050.29
IUPAC Name[(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-thiophen-2-yl-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(c4cccs4)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/C46H57F3N4O13S2Si2/c1-60-37-21-31-33(52(27-62-14-17-69(3,4)5)44(56)35-19-29(25-50(35)42(31)54)41-11-9-16-67-41)23-39(37)64-12-10-13-65-40-24-34-32(22-38(40)61-2)43(55)51-26-30(66-68(58,59)46(47,48)49)20-36(51)45(57)53(34)28-63-15-18-70(6,7)8/h9,11,16,21-26,35-36H,10,12-15,17-20,27-28H2,1-8H3/t35-,36-/m0/s1
InChIKeyPYGJDDAYIYSEBF-ZPGRZCPFSA-N
XLogP8.11
TPSA179.99 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.28
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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-6,11-dioxo-8-thiophen-2-yl-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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Frequently Asked Questions

What is the IUPAC name of [(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-thiophen-2-yl-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-6,11-dioxo-8-thiophen-2-yl-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 58388860) is [(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-thiophen-2-yl-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-6,11-dioxo-8-thiophen-2-yl-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-6,11-dioxo-8-thiophen-2-yl-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(c4cccs4)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-6,11-dioxo-8-thiophen-2-yl-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 PYGJDDAYIYSEBF-ZPGRZCPFSA-N. The full InChI is InChI=1S/C46H57F3N4O13S2Si2/c1-60-37-21-31-33(52(27-62-14-17-69(3,4)5)44(56)35-19-29(25-50(35)42(31)54)41-11-9-16-67-41)23-39(37)64-12-10-13-65-40-24-34-32(22-38(40)61-2)43(55)51-26-30(66-68(58,59)46(47,48)49)20-36(51)45(57)53(34)28-63-15-18-70(6,7)8/h9,11,16,21-26,35-36H,10,12-15,17-20,27-28H2,1-8H3/t35-,36-/m0/s1.
What are the key properties of [(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-thiophen-2-yl-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-6,11-dioxo-8-thiophen-2-yl-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 1051.28 g/mol, XLogP of 8.11, 21 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-thiophen-2-yl-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 58388860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).