[(2R)-2-(methyldisulfanyl)propyl] (6S,6aS,8Z)-3-[5-[[(6aS,8Z)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-ethylidene-6-hydroxy-2-methoxy-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C40H50N4O9S2 — CID 118426510

About [(2R)-2-(methyldisulfanyl)propyl] (6S,6aS,8Z)-3-[5-[[(6aS,8Z)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-ethylidene-6-hydroxy-2-methoxy-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

[(2R)-2-(methyldisulfanyl)propyl] (6S,6aS,8Z)-3-[5-[[(6aS,8Z)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-ethylidene-6-hydroxy-2-methoxy-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 118426510) has the molecular formula C40H50N4O9S2 and a molecular weight of 794.99 g/mol. Its IUPAC name is [(2R)-2-(methyldisulfanyl)propyl] (6S,6aS,8Z)-3-[5-[[(6aS,8Z)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-ethylidene-6-hydroxy-2-methoxy-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: [(2R)-2-(methyldisulfanyl)propyl] (6S,6aS,8Z)-3-[5-[[(6aS,8Z)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-ethylidene-6-hydroxy-2-methoxy-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 118426510
• Molecular Formula: C40H50N4O9S2
• Molecular Weight: 794.99 g/mol
• Exact Mass: 794.30
• IUPAC Name: [(2R)-2-(methyldisulfanyl)propyl] (6S,6aS,8Z)-3-[5-[[(6aS,8Z)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-ethylidene-6-hydroxy-2-methoxy-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C/C=C1/C[C@H]2C=Nc3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4C/C(=C\C)C[C@H]4[C@H](O)N5C(=O)OC[C@@H](C)SSC)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C40H50N4O9S2/c1-7-25-14-27-20-41-30-18-35(33(49-4)16-28(30)37(45)42(27)21-25)51-12-10-9-11-13-52-36-19-31-29(17-34(36)50-5)38(46)43-22-26(8-2)15-32(43)39(47)44(31)40(48)53-23-24(3)55-54-6/h7-8,16-20,24,27,32,39,47H,9-15,21-23H2,1-6H3/b25-7-,26-8-/t24-,27+,32+,39+/m1/s1
• InChIKey: KPIXTBTUZPESNZ-ZAJPSRGLSA-N
• XLogP: 7.04
• TPSA: 139.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.99
LogP ≤ 5	7.04
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': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(methyldisulfanyl)propyl] (6S,6aS,8Z)-3-[5-[[(6aS,8Z)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-ethylidene-6-hydroxy-2-methoxy-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of [(2R)-2-(methyldisulfanyl)propyl] (6S,6aS,8Z)-3-[5-[[(6aS,8Z)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-ethylidene-6-hydroxy-2-methoxy-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 118426510) is [(2R)-2-(methyldisulfanyl)propyl] (6S,6aS,8Z)-3-[5-[[(6aS,8Z)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-ethylidene-6-hydroxy-2-methoxy-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for [(2R)-2-(methyldisulfanyl)propyl] (6S,6aS,8Z)-3-[5-[[(6aS,8Z)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-ethylidene-6-hydroxy-2-methoxy-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for [(2R)-2-(methyldisulfanyl)propyl] (6S,6aS,8Z)-3-[5-[[(6aS,8Z)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-ethylidene-6-hydroxy-2-methoxy-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C/C=C1/C[C@H]2C=Nc3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4C/C(=C\C)C[C@H]4[C@H](O)N5C(=O)OC[C@@H](C)SSC)c(OC)cc3C(=O)N2C1.

What is the InChIKey of [(2R)-2-(methyldisulfanyl)propyl] (6S,6aS,8Z)-3-[5-[[(6aS,8Z)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-ethylidene-6-hydroxy-2-methoxy-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is KPIXTBTUZPESNZ-ZAJPSRGLSA-N. The full InChI is InChI=1S/C40H50N4O9S2/c1-7-25-14-27-20-41-30-18-35(33(49-4)16-28(30)37(45)42(27)21-25)51-12-10-9-11-13-52-36-19-31-29(17-34(36)50-5)38(46)43-22-26(8-2)15-32(43)39(47)44(31)40(48)53-23-24(3)55-54-6/h7-8,16-20,24,27,32,39,47H,9-15,21-23H2,1-6H3/b25-7-,26-8-/t24-,27+,32+,39+/m1/s1.

What are the key properties of [(2R)-2-(methyldisulfanyl)propyl] (6S,6aS,8Z)-3-[5-[[(6aS,8Z)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-ethylidene-6-hydroxy-2-methoxy-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

[(2R)-2-(methyldisulfanyl)propyl] (6S,6aS,8Z)-3-[5-[[(6aS,8Z)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-ethylidene-6-hydroxy-2-methoxy-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 794.99 g/mol, XLogP of 7.04, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-(methyldisulfanyl)propyl] (6S,6aS,8Z)-3-[5-[[(6aS,8Z)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-ethylidene-6-hydroxy-2-methoxy-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 118426510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).