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

C48H60F3N5O12SSi2 — CID 86656479

IUPAC(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCOc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(S(=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(c3ccc(N)cc3)=CN1C2=O
InChIInChI=1S/C48H60F3N5O12SSi2/c1-63-40-22-34-36(55(28-65-16-18-70(3,4)5)46(59)38-20-31(26-53(38)44(34)57)30-10-12-32(52)13-11-30)24-42(40)67-14-9-15-68-43-25-37-35(23-41(43)64-2)45(58)54-27-33(69(61,62)48(49,50)51)21-39(54)47(60)56(37)29-66-17-19-71(6,7)8/h10-13,22-27,38-39H,9,14-21,28-29,52H2,1-8H3/t38-,39-/m0/s1
InChIKeyFMYPAIBUYKYLFN-YDAXCOIMSA-N
MW1044.26 g/mol
LogP7.70
Rot. Bonds20

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

(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 86656479) has the molecular formula C48H60F3N5O12SSi2 and a molecular weight of 1044.26 g/mol. Its IUPAC name is (6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID86656479
Molecular FormulaC48H60F3N5O12SSi2
Molecular Weight1044.26 g/mol
Exact Mass1043.34
IUPAC Name(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCOc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(S(=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(c3ccc(N)cc3)=CN1C2=O
InChIInChI=1S/C48H60F3N5O12SSi2/c1-63-40-22-34-36(55(28-65-16-18-70(3,4)5)46(59)38-20-31(26-53(38)44(34)57)30-10-12-32(52)13-11-30)24-42(40)67-14-9-15-68-43-25-37-35(23-41(43)64-2)45(58)54-27-33(69(61,62)48(49,50)51)21-39(54)47(60)56(37)29-66-17-19-71(6,7)8/h10-13,22-27,38-39H,9,14-21,28-29,52H2,1-8H3/t38-,39-/m0/s1
InChIKeyFMYPAIBUYKYLFN-YDAXCOIMSA-N
XLogP7.70
TPSA196.78 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001044.26
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione 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-(trifluoromethylsulfonyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of (6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 86656479) is (6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for (6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for (6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(S(=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(c3ccc(N)cc3)=CN1C2=O.
What is the InChIKey of (6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is FMYPAIBUYKYLFN-YDAXCOIMSA-N. The full InChI is InChI=1S/C48H60F3N5O12SSi2/c1-63-40-22-34-36(55(28-65-16-18-70(3,4)5)46(59)38-20-31(26-53(38)44(34)57)30-10-12-32(52)13-11-30)24-42(40)67-14-9-15-68-43-25-37-35(23-41(43)64-2)45(58)54-27-33(69(61,62)48(49,50)51)21-39(54)47(60)56(37)29-66-17-19-71(6,7)8/h10-13,22-27,38-39H,9,14-21,28-29,52H2,1-8H3/t38-,39-/m0/s1.
What are the key properties of (6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 1044.26 g/mol, XLogP of 7.70, 20 rotatable bonds, 1 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-(trifluoromethylsulfonyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 86656479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).