tert-butyl (2S,6R,8aR)-3-oxo-6-(7-tosyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-octahydroindolizin-2-ylcarbamate
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Basic information
- Standard SMILES
Cc1ccc(S(=O)(=O)n2ccc3c(N[C@@H]4CC[C@@H]5C[C@H](NC(=O)OC(C)(C)C)C(=O)N5C4)ncnc32)cc1- InChIKey
JBDXSMVLWRDQEH-OPYAIIAOSA-N- Molecular formula
- C26H32N6O5S
- Average molar mass
- 540.6 g/mol
- Monoisotopic mass
- 540.21548932
Names & identifiers
- Preferred name
- tert-butyl (2S,6R,8aR)-3-oxo-6-(7-tosyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-octahydroindolizin-2-ylcarbamate
- IUPAC
- tert-butyl N-[(2S,6R,8aR)-6-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl]carbamate
Names & synonyms
SCHEMBL10228243JBDXSMVLWRDQEH-OPYAIIAOSA-Ntert-butyl (2S,6R,8 aR)-3-oxo-6-(7-tosyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)octahydroindolizin-2-ylcarbamatetert-butyl (2S,6R,8aR)-3-oxo-6-(7-tosyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-octahydroindolizin-2-ylcarbamate
Database identifiers
- PubChem CID
- 68070554
Properties
Computed structural propertiesFilling in
- XLogP
- 3.5
- Topological polar surface area
- 144 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 989
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Related reactions
2 records
Compound notes
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