[(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

C45H61F3N4O12SSi2 — CID 58388856

IUPAC[(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
SMILESCOc1cc2c(cc1OCCCCCOc1cc3c(cc1C)C(=O)N1C=C(OS(=O)(=O)C(F)(F)F)C[C@H]1C(=O)N3COCC[Si](C)(C)C)N(COCC[Si](C)(C)C)C(=O)[C@@H]1CC(C)=CN1C2=O
InChIInChI=1S/C45H61F3N4O12SSi2/c1-29-19-36-43(55)52(28-61-16-18-67(7,8)9)35-24-40(39(59-3)22-33(35)42(54)49(36)25-29)63-14-12-10-11-13-62-38-23-34-32(20-30(38)2)41(53)50-26-31(64-65(57,58)45(46,47)48)21-37(50)44(56)51(34)27-60-15-17-66(4,5)6/h20,22-26,36-37H,10-19,21,27-28H2,1-9H3/t36-,37-/m0/s1
InChIKeyFLQHQTGJLXRNEC-BCRBLDSWSA-N
MW995.23 g/mol
LogP7.99
Rot. Bonds21

About [(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

[(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 (PubChem CID 58388856) has the molecular formula C45H61F3N4O12SSi2 and a molecular weight of 995.23 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58388856
Molecular FormulaC45H61F3N4O12SSi2
Molecular Weight995.23 g/mol
Exact Mass994.35
IUPAC Name[(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
SMILESCOc1cc2c(cc1OCCCCCOc1cc3c(cc1C)C(=O)N1C=C(OS(=O)(=O)C(F)(F)F)C[C@H]1C(=O)N3COCC[Si](C)(C)C)N(COCC[Si](C)(C)C)C(=O)[C@@H]1CC(C)=CN1C2=O
InChIInChI=1S/C45H61F3N4O12SSi2/c1-29-19-36-43(55)52(28-61-16-18-67(7,8)9)35-24-40(39(59-3)22-33(35)42(54)49(36)25-29)63-14-12-10-11-13-62-38-23-34-32(20-30(38)2)41(53)50-26-31(64-65(57,58)45(46,47)48)21-37(50)44(56)51(34)27-60-15-17-66(4,5)6/h20,22-26,36-37H,10-19,21,27-28H2,1-9H3/t36-,37-/m0/s1
InChIKeyFLQHQTGJLXRNEC-BCRBLDSWSA-N
XLogP7.99
TPSA170.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.23
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cc2c(cc1OCCCCCOc1cc3c(cc1C)C(=O)N1C=C(OS(=O)(=O)C(F)(F)F)C[C@H]1C(=O)N3COCC[Si](C)(C)C)N(COCC[Si](C)(C)C)C(=O)[C@@H]1CC(C)=CN1C2=O.
What is the InChIKey of [(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?
The InChIKey is FLQHQTGJLXRNEC-BCRBLDSWSA-N. The full InChI is InChI=1S/C45H61F3N4O12SSi2/c1-29-19-36-43(55)52(28-61-16-18-67(7,8)9)35-24-40(39(59-3)22-33(35)42(54)49(36)25-29)63-14-12-10-11-13-62-38-23-34-32(20-30(38)2)41(53)50-26-31(64-65(57,58)45(46,47)48)21-37(50)44(56)51(34)27-60-15-17-66(4,5)6/h20,22-26,36-37H,10-19,21,27-28H2,1-9H3/t36-,37-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 995.23 g/mol, XLogP of 7.99, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 58388856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).