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

C57H73N5O11Si2 — CID 140655236

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

(6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-[4-(aminomethyl)phenyl]-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 140655236) has the molecular formula C57H73N5O11Si2 and a molecular weight of 1060.41 g/mol. Its IUPAC name is (6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-[4-(aminomethyl)phenyl]-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

• Compound Name: (6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-[4-(aminomethyl)phenyl]-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
• PubChem CID: 140655236
• Molecular Formula: C57H73N5O11Si2
• Molecular Weight: 1060.41 g/mol
• Exact Mass: 1059.48
• IUPAC Name: (6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-[4-(aminomethyl)phenyl]-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
• SMILES: COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(CN)cc7)C[C@H]5C(=O)N6COCC[Si](C)(C)C)cc4N(COCC[Si](C)(C)C)C(=O)[C@@H]3C2)cc1
• InChI: InChI=1S/C57H73N5O11Si2/c1-67-43-19-17-40(18-20-43)42-28-49-57(66)62(37-71-24-26-75(7,8)9)47-32-53(51(69-3)30-45(47)55(64)60(49)35-42)73-22-12-10-11-21-72-52-31-46-44(29-50(52)68-2)54(63)59-34-41(39-15-13-38(33-58)14-16-39)27-48(59)56(65)61(46)36-70-23-25-74(4,5)6/h13-20,29-32,34-35,48-49H,10-12,21-28,33,36-37,58H2,1-9H3/t48-,49-/m0/s1
• InChIKey: JBVUGMPIIUUYSX-GTMCEHENSA-N
• XLogP: 9.63
• TPSA: 171.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.41
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-[4-(aminomethyl)phenyl]-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 140655236) is (6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-[4-(aminomethyl)phenyl]-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-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-[4-(aminomethyl)phenyl]-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?

The canonical SMILES for (6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-[4-(aminomethyl)phenyl]-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(CN)cc7)C[C@H]5C(=O)N6COCC[Si](C)(C)C)cc4N(COCC[Si](C)(C)C)C(=O)[C@@H]3C2)cc1.

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

The InChIKey is JBVUGMPIIUUYSX-GTMCEHENSA-N. The full InChI is InChI=1S/C57H73N5O11Si2/c1-67-43-19-17-40(18-20-43)42-28-49-57(66)62(37-71-24-26-75(7,8)9)47-32-53(51(69-3)30-45(47)55(64)60(49)35-42)73-22-12-10-11-21-72-52-31-46-44(29-50(52)68-2)54(63)59-34-41(39-15-13-38(33-58)14-16-39)27-48(59)56(65)61(46)36-70-23-25-74(4,5)6/h13-20,29-32,34-35,48-49H,10-12,21-28,33,36-37,58H2,1-9H3/t48-,49-/m0/s1.

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

(6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-[4-(aminomethyl)phenyl]-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 1060.41 g/mol, XLogP of 9.63, 24 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-[4-(aminomethyl)phenyl]-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 140655236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).