2-(pyridin-2-yldisulfanyl)ethyl 6-hydroxy-3-[5-[[6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C46H55N5O12S2 — CID 123223236

About 2-(pyridin-2-yldisulfanyl)ethyl 6-hydroxy-3-[5-[[6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

2-(pyridin-2-yldisulfanyl)ethyl 6-hydroxy-3-[5-[[6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 123223236) has the molecular formula C46H55N5O12S2 and a molecular weight of 934.10 g/mol. Its IUPAC name is 2-(pyridin-2-yldisulfanyl)ethyl 6-hydroxy-3-[5-[[6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: 2-(pyridin-2-yldisulfanyl)ethyl 6-hydroxy-3-[5-[[6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 123223236
• Molecular Formula: C46H55N5O12S2
• Molecular Weight: 934.10 g/mol
• Exact Mass: 933.33
• IUPAC Name: 2-(pyridin-2-yldisulfanyl)ethyl 6-hydroxy-3-[5-[[6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=C1CC2C(O)N(C(=O)OCCSSc3ccccn3)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)CC4C(O)N5C(=O)OC(C)(C)C)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C46H55N5O12S2/c1-27-19-33-42(54)50(44(56)62-17-18-64-65-39-13-9-10-14-47-39)31-23-37(35(58-6)21-29(31)40(52)48(33)25-27)60-15-11-8-12-16-61-38-24-32-30(22-36(38)59-7)41(53)49-26-28(2)20-34(49)43(55)51(32)45(57)63-46(3,4)5/h9-10,13-14,21-24,33-34,42-43,54-55H,1-2,8,11-12,15-20,25-26H2,3-7H3
• InChIKey: AJPFHTZOXUWKJN-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 189.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.10
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-2-yldisulfanyl)ethyl 6-hydroxy-3-[5-[[6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of 2-(pyridin-2-yldisulfanyl)ethyl 6-hydroxy-3-[5-[[6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 123223236) is 2-(pyridin-2-yldisulfanyl)ethyl 6-hydroxy-3-[5-[[6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for 2-(pyridin-2-yldisulfanyl)ethyl 6-hydroxy-3-[5-[[6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for 2-(pyridin-2-yldisulfanyl)ethyl 6-hydroxy-3-[5-[[6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C=C1CC2C(O)N(C(=O)OCCSSc3ccccn3)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)CC4C(O)N5C(=O)OC(C)(C)C)c(OC)cc3C(=O)N2C1.

What is the InChIKey of 2-(pyridin-2-yldisulfanyl)ethyl 6-hydroxy-3-[5-[[6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is AJPFHTZOXUWKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55N5O12S2/c1-27-19-33-42(54)50(44(56)62-17-18-64-65-39-13-9-10-14-47-39)31-23-37(35(58-6)21-29(31)40(52)48(33)25-27)60-15-11-8-12-16-61-38-24-32-30(22-36(38)59-7)41(53)49-26-28(2)20-34(49)43(55)51(32)45(57)63-46(3,4)5/h9-10,13-14,21-24,33-34,42-43,54-55H,1-2,8,11-12,15-20,25-26H2,3-7H3.

What are the key properties of 2-(pyridin-2-yldisulfanyl)ethyl 6-hydroxy-3-[5-[[6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

2-(pyridin-2-yldisulfanyl)ethyl 6-hydroxy-3-[5-[[6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 934.10 g/mol, XLogP of 7.06, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(pyridin-2-yldisulfanyl)ethyl 6-hydroxy-3-[5-[[6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 123223236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).