[(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-[(E)-prop-1-enyl]-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

C45H59F3N4O13SSi2 — CID 140676193

About [(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-[(E)-prop-1-enyl]-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-[(E)-prop-1-enyl]-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 140676193) has the molecular formula C45H59F3N4O13SSi2 and a molecular weight of 1009.21 g/mol. Its IUPAC name is [(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-[(E)-prop-1-enyl]-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-[(E)-prop-1-enyl]-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: 140676193
• Molecular Formula: C45H59F3N4O13SSi2
• Molecular Weight: 1009.21 g/mol
• Exact Mass: 1008.33
• IUPAC Name: [(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-[(E)-prop-1-enyl]-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
• SMILES: C/C=C/C1=CN2C(=O)c3cc(OC)c(OCCCOc4cc5c(cc4OC)C(=O)N4C=C(OS(=O)(=O)C(F)(F)F)C[C@H]4C(=O)N5COCC[Si](C)(C)C)cc3N(COCC[Si](C)(C)C)C(=O)[C@@H]2C1
• InChI: InChI=1S/C45H59F3N4O13SSi2/c1-10-12-29-19-35-43(55)51(27-61-15-17-67(4,5)6)33-23-39(37(59-2)21-31(33)41(53)49(35)25-29)63-13-11-14-64-40-24-34-32(22-38(40)60-3)42(54)50-26-30(65-66(57,58)45(46,47)48)20-36(50)44(56)52(34)28-62-16-18-68(7,8)9/h10,12,21-26,35-36H,11,13-20,27-28H2,1-9H3/b12-10+/t35-,36-/m0/s1
• InChIKey: USWRCTSQZUGDEZ-YIXAGLBESA-N
• XLogP: 7.47
• TPSA: 179.99 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.21
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of [(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-[(E)-prop-1-enyl]-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-[(E)-prop-1-enyl]-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 140676193) is [(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-[(E)-prop-1-enyl]-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-[(E)-prop-1-enyl]-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-[(E)-prop-1-enyl]-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 C/C=C/C1=CN2C(=O)c3cc(OC)c(OCCCOc4cc5c(cc4OC)C(=O)N4C=C(OS(=O)(=O)C(F)(F)F)C[C@H]4C(=O)N5COCC[Si](C)(C)C)cc3N(COCC[Si](C)(C)C)C(=O)[C@@H]2C1.

What is the InChIKey of [(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-[(E)-prop-1-enyl]-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 USWRCTSQZUGDEZ-YIXAGLBESA-N. The full InChI is InChI=1S/C45H59F3N4O13SSi2/c1-10-12-29-19-35-43(55)51(27-61-15-17-67(4,5)6)33-23-39(37(59-2)21-31(33)41(53)49(35)25-29)63-13-11-14-64-40-24-34-32(22-38(40)60-3)42(54)50-26-30(65-66(57,58)45(46,47)48)20-36(50)44(56)52(34)28-62-16-18-68(7,8)9/h10,12,21-26,35-36H,11,13-20,27-28H2,1-9H3/b12-10+/t35-,36-/m0/s1.

What are the key properties of [(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-[(E)-prop-1-enyl]-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-[(E)-prop-1-enyl]-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 1009.21 g/mol, XLogP of 7.47, 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-6,11-dioxo-8-[(E)-prop-1-enyl]-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 140676193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).