(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-7,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6,6a-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

C50H65N5O10Si2 — CID 140940544

About (6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-7,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6,6a-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)-8-cyclopropyl-2-methoxy-7,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6,6a-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 140940544) has the molecular formula C50H65N5O10Si2 and a molecular weight of 952.27 g/mol. Its IUPAC name is (6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-7,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6,6a-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)-8-cyclopropyl-2-methoxy-7,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6,6a-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: 140940544
• Molecular Formula: C50H65N5O10Si2
• Molecular Weight: 952.27 g/mol
• Exact Mass: 951.43
• IUPAC Name: (6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-7,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6,6a-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
• SMILES: COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4ccc(N)cc4)C[C@H]1C(=O)N3COCC[Si](C)(C)C)N(COCC[Si](C)(C)C)C[C@H]1C(=O)C(C3CC3)=CN1C2=O
• InChI: InChI=1S/C50H65N5O10Si2/c1-60-43-23-36-39(52(30-62-18-20-66(3,4)5)29-42-47(56)38(33-10-11-33)28-54(42)48(36)57)25-45(43)64-16-9-17-65-46-26-40-37(24-44(46)61-2)49(58)53-27-34(32-12-14-35(51)15-13-32)22-41(53)50(59)55(40)31-63-19-21-67(6,7)8/h12-15,23-28,33,41-42H,9-11,16-22,29-31,51H2,1-8H3/t41-,42-/m0/s1
• InChIKey: KPDADLAEPUEFQS-COCZKOEFSA-N
• XLogP: 7.87
• TPSA: 162.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.27
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-7,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6,6a-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)-8-cyclopropyl-2-methoxy-7,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6,6a-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 140940544) is (6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-7,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6,6a-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)-8-cyclopropyl-2-methoxy-7,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6,6a-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)-8-cyclopropyl-2-methoxy-7,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6,6a-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(c4ccc(N)cc4)C[C@H]1C(=O)N3COCC[Si](C)(C)C)N(COCC[Si](C)(C)C)C[C@H]1C(=O)C(C3CC3)=CN1C2=O.

What is the InChIKey of (6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-7,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6,6a-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 KPDADLAEPUEFQS-COCZKOEFSA-N. The full InChI is InChI=1S/C50H65N5O10Si2/c1-60-43-23-36-39(52(30-62-18-20-66(3,4)5)29-42-47(56)38(33-10-11-33)28-54(42)48(36)57)25-45(43)64-16-9-17-65-46-26-40-37(24-44(46)61-2)49(58)53-27-34(32-12-14-35(51)15-13-32)22-41(53)50(59)55(40)31-63-19-21-67(6,7)8/h12-15,23-28,33,41-42H,9-11,16-22,29-31,51H2,1-8H3/t41-,42-/m0/s1.

What are the key properties of (6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-7,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6,6a-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)-8-cyclopropyl-2-methoxy-7,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6,6a-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 952.27 g/mol, XLogP of 7.87, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-7,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6,6a-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 140940544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).