(2R,3R,4S)-4-(1,3-Benzodioxol-5-Yl)-2-(3-Fluoro-4-Methoxyphenyl)-1-{2-[(Pentylsulfonyl)(Propyl)Amino]Ethyl}-3-Pyrrolidinecarboxylic Acid

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Properties Simple | Detailed

Formula C29H39FN2O7S
IUPAC Name (1r,2r,3r,4s)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxy-phenyl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
Molecular Mass 578.693 g·mol−1
Heat of Formation -1279.6 ± 16.7 kJ·mol−1
Dipole Moment 7.12 ± 1.08 D
Volume 688.57 Å 3
Surface Area 551.23 Å 2
HOMO Energy -8.99 ± 0.55 eV
LUMO Energy -0.21 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,3r,4s)-1-[2-(amylsulfonyl-propyl-amino)ethyl]-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxy-phenyl)pyrrolidine-3-carboxylic acid
  • (2r,3r,4s)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxy-phenyl)-1-[2-(pentylsulfonyl-propyl-amino)ethyl]pyrrolidine-3-carboxylic acid
  • (2r,3r,4s)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-(pentylsulfonyl-propylamino)ethyl]-3-pyrrolidinecarboxylic acid
  • (2r,3r,4s)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-(pentylsulfonyl-propylamino)ethyl]pyrrolidine-3-carboxylic acid
InChIKey JVWVTPZZEHLARL-OFEZKSIWSA-N
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