2-[(Benzothiazol-2-yl)hydroxymethyl]-1-{N-[N-(tertbutyloxycarbonyl)-(L)-Alanyl]-(L)-Valinyl}-(2S)-pyrrolidine

HCID 69031852
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Basic information

Standard SMILES
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(O)c1nc2ccccc2s1
InChIKey
VPLLVHOJDUEGMT-BWVFJHAPSA-N
Molecular formula
C25H36N4O5S
Average molar mass
504.6 g/mol

Names & identifiers

Preferred name
2-[(Benzothiazol-2-yl)hydroxymethyl]-1-{N-[N-(tertbutyloxycarbonyl)-(L)-Alanyl]-(L)-Valinyl}-(2S)-pyrrolidine
IUPAC
tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[1,3-benzothiazol-2-yl(hydroxy)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate

Names & synonyms

SCHEMBL4408401VPLLVHOJDUEGMT-BWVFJHAPSA-N2-[(Benzothiazol-2-yl)hydroxymethyl]-1-{N-[N-(tertbutyloxycarbonyl)-(L)-Alanyl]-(L)-Valinyl}-(2S)-pyrrolidine

Database identifiers

PubChem CID
69031852

Properties

Computed structural properties

XLogP
3.5
Topological polar surface area
149 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
7
Rotatable bonds
9
Heavy atoms
35

Related reactions

2 records
New reaction record

Compound notes

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