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

C22H30N2O6S2 — CID 134254647

IUPAC[(2R)-2-(propan-2-yldisulfanyl)propyl] (6aS)-6-hydroxy-2,3-dimethoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESC=C1C[C@H]2C(O)N(C(=O)OC[C@@H](C)SSC(C)C)c3cc(OC)c(OC)cc3C(=O)N2C1
InChIInChI=1S/C22H30N2O6S2/c1-12(2)31-32-14(4)11-30-22(27)24-16-9-19(29-6)18(28-5)8-15(16)20(25)23-10-13(3)7-17(23)21(24)26/h8-9,12,14,17,21,26H,3,7,10-11H2,1-2,4-6H3/t14-,17+,21?/m1/s1
InChIKeyXLCYMVXDIFJIEF-CFNJBXRESA-N
MW482.62 g/mol
LogP3.93
Rot. Bonds7

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

[(2R)-2-(propan-2-yldisulfanyl)propyl] (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 134254647) has the molecular formula C22H30N2O6S2 and a molecular weight of 482.62 g/mol. Its IUPAC name is [(2R)-2-(propan-2-yldisulfanyl)propyl] (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[(2R)-2-(propan-2-yldisulfanyl)propyl] (6aS)-6-hydroxy-2,3-dimethoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
PubChem CID134254647
Molecular FormulaC22H30N2O6S2
Molecular Weight482.62 g/mol
Exact Mass482.15
IUPAC Name[(2R)-2-(propan-2-yldisulfanyl)propyl] (6aS)-6-hydroxy-2,3-dimethoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESC=C1C[C@H]2C(O)N(C(=O)OC[C@@H](C)SSC(C)C)c3cc(OC)c(OC)cc3C(=O)N2C1
InChIInChI=1S/C22H30N2O6S2/c1-12(2)31-32-14(4)11-30-22(27)24-16-9-19(29-6)18(28-5)8-15(16)20(25)23-10-13(3)7-17(23)21(24)26/h8-9,12,14,17,21,26H,3,7,10-11H2,1-2,4-6H3/t14-,17+,21?/m1/s1
InChIKeyXLCYMVXDIFJIEF-CFNJBXRESA-N
XLogP3.93
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-sulfanylphenyl)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 142286998
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
prop-2-enyl (6S,6aS)-3-butoxy-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 89334051
(6aS)-3-[3-[[(6aS)-5-carboxy-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
CID 130327627
[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
[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propyl] (6S,6aS)-3-[5-[[(6S,6aS)-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]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 118972045
[(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
prop-2-enyl (6S,6aS)-3-[5-[[(6S,6aS)-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]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 126748933
(6aS)-6-hydroxy-2-methoxy-3-(3-methoxypropoxy)-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
CID 130327895
2-[(4-nitro-2-pyridinyl)disulfanyl]propyl (6aS)-6-hydroxy-2-methoxy-3-[3-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 138601546
2-(propan-2-yldisulfanyl)ethyl (6aS)-3-[5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[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 161413961
[(2R)-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] 3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[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 142744518

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(propan-2-yldisulfanyl)propyl] (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 [(2R)-2-(propan-2-yldisulfanyl)propyl] (6aS)-6-hydroxy-2,3-dimethoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 134254647) is [(2R)-2-(propan-2-yldisulfanyl)propyl] (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 [(2R)-2-(propan-2-yldisulfanyl)propyl] (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 [(2R)-2-(propan-2-yldisulfanyl)propyl] (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)OC[C@@H](C)SSC(C)C)c3cc(OC)c(OC)cc3C(=O)N2C1.
What is the InChIKey of [(2R)-2-(propan-2-yldisulfanyl)propyl] (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 XLCYMVXDIFJIEF-CFNJBXRESA-N. The full InChI is InChI=1S/C22H30N2O6S2/c1-12(2)31-32-14(4)11-30-22(27)24-16-9-19(29-6)18(28-5)8-15(16)20(25)23-10-13(3)7-17(23)21(24)26/h8-9,12,14,17,21,26H,3,7,10-11H2,1-2,4-6H3/t14-,17+,21?/m1/s1.
What are the key properties of [(2R)-2-(propan-2-yldisulfanyl)propyl] (6aS)-6-hydroxy-2,3-dimethoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
[(2R)-2-(propan-2-yldisulfanyl)propyl] (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 482.62 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(propan-2-yldisulfanyl)propyl] (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 134254647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).