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

C56H71N5O9Si2 — CID 58388865

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

(6aS)-3-[5-[[(6aS)-8-(4-aminophenyl)-2-methyl-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 58388865) has the molecular formula C56H71N5O9Si2 and a molecular weight of 1014.38 g/mol. Its IUPAC name is (6aS)-3-[5-[[(6aS)-8-(4-aminophenyl)-2-methyl-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

• Compound Name: (6aS)-3-[5-[[(6aS)-8-(4-aminophenyl)-2-methyl-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
• PubChem CID: 58388865
• Molecular Formula: C56H71N5O9Si2
• Molecular Weight: 1014.38 g/mol
• Exact Mass: 1013.48
• IUPAC Name: (6aS)-3-[5-[[(6aS)-8-(4-aminophenyl)-2-methyl-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
• SMILES: COc1cc2c(cc1OCCCCCOc1cc3c(cc1C)C(=O)N1C=C(c4ccc(N)cc4)C[C@H]1C(=O)N3COCC[Si](C)(C)C)N(COCC[Si](C)(C)C)C(=O)[C@@H]1CC(c3ccc(C)cc3)=CN1C2=O
• InChI: InChI=1S/C56H71N5O9Si2/c1-37-13-15-39(16-14-37)41-28-49-56(65)61(36-68-24-26-72(7,8)9)47-32-52(51(66-3)30-45(47)54(63)59(49)33-41)70-22-12-10-11-21-69-50-31-46-44(27-38(50)2)53(62)58-34-42(40-17-19-43(57)20-18-40)29-48(58)55(64)60(46)35-67-23-25-71(4,5)6/h13-20,27,30-34,48-49H,10-12,21-26,28-29,35-36,57H2,1-9H3/t48-,49-/m0/s1
• InChIKey: BRIUFMLEMHOMFU-GTMCEHENSA-N
• XLogP: 10.35
• TPSA: 153.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.38
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[5-[[(6aS)-8-(4-aminophenyl)-2-methyl-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?

The IUPAC name of (6aS)-3-[5-[[(6aS)-8-(4-aminophenyl)-2-methyl-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 58388865) is (6aS)-3-[5-[[(6aS)-8-(4-aminophenyl)-2-methyl-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

What is the SMILES notation for (6aS)-3-[5-[[(6aS)-8-(4-aminophenyl)-2-methyl-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?

The canonical SMILES for (6aS)-3-[5-[[(6aS)-8-(4-aminophenyl)-2-methyl-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is COc1cc2c(cc1OCCCCCOc1cc3c(cc1C)C(=O)N1C=C(c4ccc(N)cc4)C[C@H]1C(=O)N3COCC[Si](C)(C)C)N(COCC[Si](C)(C)C)C(=O)[C@@H]1CC(c3ccc(C)cc3)=CN1C2=O.

What is the InChIKey of (6aS)-3-[5-[[(6aS)-8-(4-aminophenyl)-2-methyl-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?

The InChIKey is BRIUFMLEMHOMFU-GTMCEHENSA-N. The full InChI is InChI=1S/C56H71N5O9Si2/c1-37-13-15-39(16-14-37)41-28-49-56(65)61(36-68-24-26-72(7,8)9)47-32-52(51(66-3)30-45(47)54(63)59(49)33-41)70-22-12-10-11-21-69-50-31-46-44(27-38(50)2)53(62)58-34-42(40-17-19-43(57)20-18-40)29-48(58)55(64)60(46)35-67-23-25-71(4,5)6/h13-20,27,30-34,48-49H,10-12,21-26,28-29,35-36,57H2,1-9H3/t48-,49-/m0/s1.

What are the key properties of (6aS)-3-[5-[[(6aS)-8-(4-aminophenyl)-2-methyl-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?

(6aS)-3-[5-[[(6aS)-8-(4-aminophenyl)-2-methyl-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 1014.38 g/mol, XLogP of 10.35, 21 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[5-[[(6aS)-8-(4-aminophenyl)-2-methyl-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 58388865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).