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

C27H32N2O6S2 — CID 134254834

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

[4-(tert-butyldisulfanyl)phenyl]methyl (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 134254834) has the molecular formula C27H32N2O6S2 and a molecular weight of 544.70 g/mol. Its IUPAC name is [4-(tert-butyldisulfanyl)phenyl]methyl (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: [4-(tert-butyldisulfanyl)phenyl]methyl (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: 134254834
• Molecular Formula: C27H32N2O6S2
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.17
• IUPAC Name: [4-(tert-butyldisulfanyl)phenyl]methyl (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)OCc3ccc(SSC(C)(C)C)cc3)c3cc(OC)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C27H32N2O6S2/c1-16-11-21-25(31)29(20-13-23(34-6)22(33-5)12-19(20)24(30)28(21)14-16)26(32)35-15-17-7-9-18(10-8-17)36-37-27(2,3)4/h7-10,12-13,21,25,31H,1,11,14-15H2,2-6H3/t21-,25?/m0/s1
• InChIKey: PGKWMPLSVAWUHE-BWDMCYIDSA-N
• XLogP: 5.49
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(tert-butyldisulfanyl)phenyl]methyl (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 [4-(tert-butyldisulfanyl)phenyl]methyl (6aS)-6-hydroxy-2,3-dimethoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 134254834) is [4-(tert-butyldisulfanyl)phenyl]methyl (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 [4-(tert-butyldisulfanyl)phenyl]methyl (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 [4-(tert-butyldisulfanyl)phenyl]methyl (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)OCc3ccc(SSC(C)(C)C)cc3)c3cc(OC)c(OC)cc3C(=O)N2C1.

What is the InChIKey of [4-(tert-butyldisulfanyl)phenyl]methyl (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 PGKWMPLSVAWUHE-BWDMCYIDSA-N. The full InChI is InChI=1S/C27H32N2O6S2/c1-16-11-21-25(31)29(20-13-23(34-6)22(33-5)12-19(20)24(30)28(21)14-16)26(32)35-15-17-7-9-18(10-8-17)36-37-27(2,3)4/h7-10,12-13,21,25,31H,1,11,14-15H2,2-6H3/t21-,25?/m0/s1.

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

[4-(tert-butyldisulfanyl)phenyl]methyl (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 544.70 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(tert-butyldisulfanyl)phenyl]methyl (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 134254834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).