2-(cyclopentyldisulfanyl)ethyl (6aS)-6-hydroxy-2,3-dimethoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C23H30N2O6S2 — CID 134254785

About 2-(cyclopentyldisulfanyl)ethyl (6aS)-6-hydroxy-2,3-dimethoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

2-(cyclopentyldisulfanyl)ethyl (6aS)-6-hydroxy-2,3-dimethoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 134254785) has the molecular formula C23H30N2O6S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 2-(cyclopentyldisulfanyl)ethyl (6aS)-6-hydroxy-2,3-dimethoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: 2-(cyclopentyldisulfanyl)ethyl (6aS)-6-hydroxy-2,3-dimethoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 134254785
• Molecular Formula: C23H30N2O6S2
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.15
• IUPAC Name: 2-(cyclopentyldisulfanyl)ethyl (6aS)-6-hydroxy-2,3-dimethoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=C1C[C@H]2C(O)N(C(=O)OCCSSC3CCCC3)c3cc(OC)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C23H30N2O6S2/c1-14-10-18-22(27)25(23(28)31-8-9-32-33-15-6-4-5-7-15)17-12-20(30-3)19(29-2)11-16(17)21(26)24(18)13-14/h11-12,15,18,22,27H,1,4-10,13H2,2-3H3/t18-,22?/m0/s1
• InChIKey: HLWJFDWGQVZXGM-HXBUSHRASA-N
• XLogP: 4.07
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(cyclopentyldisulfanyl)ethyl (6aS)-6-hydroxy-2,3-dimethoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of 2-(cyclopentyldisulfanyl)ethyl (6aS)-6-hydroxy-2,3-dimethoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 134254785) is 2-(cyclopentyldisulfanyl)ethyl (6aS)-6-hydroxy-2,3-dimethoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for 2-(cyclopentyldisulfanyl)ethyl (6aS)-6-hydroxy-2,3-dimethoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for 2-(cyclopentyldisulfanyl)ethyl (6aS)-6-hydroxy-2,3-dimethoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C=C1C[C@H]2C(O)N(C(=O)OCCSSC3CCCC3)c3cc(OC)c(OC)cc3C(=O)N2C1.

What is the InChIKey of 2-(cyclopentyldisulfanyl)ethyl (6aS)-6-hydroxy-2,3-dimethoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is HLWJFDWGQVZXGM-HXBUSHRASA-N. The full InChI is InChI=1S/C23H30N2O6S2/c1-14-10-18-22(27)25(23(28)31-8-9-32-33-15-6-4-5-7-15)17-12-20(30-3)19(29-2)11-16(17)21(26)24(18)13-14/h11-12,15,18,22,27H,1,4-10,13H2,2-3H3/t18-,22?/m0/s1.

What are the key properties of 2-(cyclopentyldisulfanyl)ethyl (6aS)-6-hydroxy-2,3-dimethoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

2-(cyclopentyldisulfanyl)ethyl (6aS)-6-hydroxy-2,3-dimethoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 494.64 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclopentyldisulfanyl)ethyl (6aS)-6-hydroxy-2,3-dimethoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 134254785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).