Basic information
- Standard SMILES
C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(O)c1nc2ccccc2s1- InChIKey
SCQGWVVSLOYEPW-SUAWAIIZSA-N- Molecular formula
- C22H30N4O5S
- Average molar mass
- 462.6 g/mol
Names & identifiers
- Preferred name
- 2-[(Benzothiazol-2-yl)hydroxymethyl]-1-{N-[N-(tertbutyloxycarbonyl) (L)-Alanyl]-glycyl}-(2S)-pyrrolidin
- IUPAC
- tert-butyl N-[(2S)-1-[[2-[(2S)-2-[1,3-benzothiazol-2-yl(hydroxy)methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
Names & synonyms
SCHEMBL4409429SCQGWVVSLOYEPW-SUAWAIIZSA-N2-[(Benzothiazol-2-yl)hydroxymethyl]-1-{N-[N-(tertbutyloxycarbonyl) (L)-Alanyl]-glycyl}-(2S)-pyrrolidin2-[(Benzothiazol-2-yl)hydroxymethyl]-1-{N-[N-(tertbutyloxycarbonyl)(L)-Alanyl]-glycyl}-(2S)-pyrrolidine
Database identifiers
- PubChem CID
- 69032265
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 149 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 700
Related reactions
2 records
Compound notes
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