Rapastinel

C18H31N5O6CAS 117928-94-6413.48 g/mol

Open in Covalent MOL file
ONONOHNOHOH2NNH2OH
AlcoholAmidePrimary amine

Properties

Molecular formula
C18H31N5O6
Molar mass
413.48 g/mol
Exact mass
413.2274 Da
logP
-2.97Crippen estimate
Polar surface area
179.3 Ų
H-bond donors / acceptors
5 / 7
Rotatable bonds
7
Stereocentres
R, S, S, S, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
117928-94-6
SMILES
C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N)N)O
InChIKey
GIBQQARAXHVEGD-BSOLPCOYSA-N
InChI
InChI=1S/C18H31N5O6/c1-9(24)13(19)18(29)23-8-4-6-12(23)17(28)22-7-3-5-11(22)16(27)21-14(10(2)25)15(20)26/h9-14,24-25H,3-8,19H2,1-2H3,(H2,20,26)(H,21,27)/t9-,10-,11+,12+,13+,14+/m1/s1

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Names and synonyms

1 names
  • Glyx 13

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Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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