[(2R)-2-(pyridin-2-yldisulfanyl)propyl] (6S,6aS)-3-[5-[[(6aS)-2-methoxy-9-methylidene-12-oxo-6a,7,8,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C43H49N5O9S2 — CID 138510642

About [(2R)-2-(pyridin-2-yldisulfanyl)propyl] (6S,6aS)-3-[5-[[(6aS)-2-methoxy-9-methylidene-12-oxo-6a,7,8,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

[(2R)-2-(pyridin-2-yldisulfanyl)propyl] (6S,6aS)-3-[5-[[(6aS)-2-methoxy-9-methylidene-12-oxo-6a,7,8,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 138510642) has the molecular formula C43H49N5O9S2 and a molecular weight of 844.02 g/mol. Its IUPAC name is [(2R)-2-(pyridin-2-yldisulfanyl)propyl] (6S,6aS)-3-[5-[[(6aS)-2-methoxy-9-methylidene-12-oxo-6a,7,8,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: [(2R)-2-(pyridin-2-yldisulfanyl)propyl] (6S,6aS)-3-[5-[[(6aS)-2-methoxy-9-methylidene-12-oxo-6a,7,8,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 138510642
• Molecular Formula: C43H49N5O9S2
• Molecular Weight: 844.02 g/mol
• Exact Mass: 843.30
• IUPAC Name: [(2R)-2-(pyridin-2-yldisulfanyl)propyl] (6S,6aS)-3-[5-[[(6aS)-2-methoxy-9-methylidene-12-oxo-6a,7,8,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=C1CC[C@H]2C=Nc3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4[C@H](O)N5C(=O)OC[C@@H](C)SSc4ccccn4)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C43H49N5O9S2/c1-26-12-13-29-22-45-32-20-37(35(53-4)18-30(32)40(49)46(29)23-26)55-15-9-6-10-16-56-38-21-33-31(19-36(38)54-5)41(50)47-24-27(2)17-34(47)42(51)48(33)43(52)57-25-28(3)58-59-39-11-7-8-14-44-39/h7-8,11,14,18-22,28-29,34,42,51H,1-2,6,9-10,12-13,15-17,23-25H2,3-5H3/t28-,29+,34+,42+/m1/s1
• InChIKey: WUYOZOBMRSFPKT-SANAMHPISA-N
• XLogP: 7.48
• TPSA: 152.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.02
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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-(pyridin-2-yldisulfanyl)propyl] (6S,6aS)-3-[5-[[(6aS)-2-methoxy-9-methylidene-12-oxo-6a,7,8,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of [(2R)-2-(pyridin-2-yldisulfanyl)propyl] (6S,6aS)-3-[5-[[(6aS)-2-methoxy-9-methylidene-12-oxo-6a,7,8,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 138510642) is [(2R)-2-(pyridin-2-yldisulfanyl)propyl] (6S,6aS)-3-[5-[[(6aS)-2-methoxy-9-methylidene-12-oxo-6a,7,8,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-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 [(2R)-2-(pyridin-2-yldisulfanyl)propyl] (6S,6aS)-3-[5-[[(6aS)-2-methoxy-9-methylidene-12-oxo-6a,7,8,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for [(2R)-2-(pyridin-2-yldisulfanyl)propyl] (6S,6aS)-3-[5-[[(6aS)-2-methoxy-9-methylidene-12-oxo-6a,7,8,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C=C1CC[C@H]2C=Nc3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4[C@H](O)N5C(=O)OC[C@@H](C)SSc4ccccn4)c(OC)cc3C(=O)N2C1.

What is the InChIKey of [(2R)-2-(pyridin-2-yldisulfanyl)propyl] (6S,6aS)-3-[5-[[(6aS)-2-methoxy-9-methylidene-12-oxo-6a,7,8,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is WUYOZOBMRSFPKT-SANAMHPISA-N. The full InChI is InChI=1S/C43H49N5O9S2/c1-26-12-13-29-22-45-32-20-37(35(53-4)18-30(32)40(49)46(29)23-26)55-15-9-6-10-16-56-38-21-33-31(19-36(38)54-5)41(50)47-24-27(2)17-34(47)42(51)48(33)43(52)57-25-28(3)58-59-39-11-7-8-14-44-39/h7-8,11,14,18-22,28-29,34,42,51H,1-2,6,9-10,12-13,15-17,23-25H2,3-5H3/t28-,29+,34+,42+/m1/s1.

What are the key properties of [(2R)-2-(pyridin-2-yldisulfanyl)propyl] (6S,6aS)-3-[5-[[(6aS)-2-methoxy-9-methylidene-12-oxo-6a,7,8,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

[(2R)-2-(pyridin-2-yldisulfanyl)propyl] (6S,6aS)-3-[5-[[(6aS)-2-methoxy-9-methylidene-12-oxo-6a,7,8,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 844.02 g/mol, XLogP of 7.48, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-(pyridin-2-yldisulfanyl)propyl] (6S,6aS)-3-[5-[[(6aS)-2-methoxy-9-methylidene-12-oxo-6a,7,8,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 138510642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).