(4R)-1-Acetyl-N-[(2S)-1-(1,3-Benzothiazol-2-Yl)-5-Carbamimidamido-1-Oxopentan-2-Yl]-4-Hydroxy-L-Prolinamide

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Properties Simple | Detailed

Formula C20H26N6O4S
IUPAC Name (2s,4r)-1-acetyl-n-[(1s)-1-(1,3-benzothiazole-2-carbonyl)-4-guanidino-butyl]-4-hydroxy-pyrrolidine-2-carboxamide
Molecular Mass 446.523 g·mol−1
Heat of Formation -468.2 ± 16.7 kJ·mol−1
Dipole Moment 2.84 ± 1.08 D
Volume 525.12 Å 3
Surface Area 455.82 Å 2
HOMO Energy -9.24 ± 0.55 eV
LUMO Energy -1.45 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,4r)-1-acetyl-n-[(1s)-1-(1,3-benzothiazol-2-yl-oxomethyl)-4-guanidinobutyl]-4-hydroxy-2-pyrrolidinecarboxamide
  • (2s,4r)-1-acetyl-n-[(1s)-1-(1,3-benzothiazole-2-carbonyl)-4-guanidino-butyl]-4-hydroxy-pyrrolidine-2-carboxamide
  • (2s,4r)-1-acetyl-n-[(1s)-4-[(aminoiminomethyl)amino]-1-(2-benzothiazolylcarbonyl)butyl]-4-hydroxy-2-pyrrolidinecarboxamide
  • (2s,4r)-1-acetyl-n-[(2s)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
  • (2s,4r)-n-[(2s)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxo-pentan-2-yl]-1-ethanoyl-4-hydroxy-pyrrolidine-2-carboxamide
  • abb
InChIKey VXDAVYUFYPFGDX-SNPRPXQTSA-N
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