(4R)-1-[(3-Cyanophenyl)Sulfonyl]-4-(Cyclobutylamino)-L-Prolyl-4-[(3,5-Dichloroisonicotinoyl)Amino]-L-Phenylalanine

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Properties Simple | Detailed

Formula C31H30Cl2N6O6S
IUPAC Name (2s)-2-[[(1r,2s,4r)-1-(3-cyanophenyl)sulfonyl-4-(cyclobutylamino)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
Molecular Mass 685.577 g·mol−1
Heat of Formation -612.6 ± 16.7 kJ·mol−1
Dipole Moment 4.67 ± 1.08 D
Volume 775.17 Å 3
Surface Area 579.23 Å 2
HOMO Energy -8.78 ± 0.55 eV
LUMO Energy -1.26 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[(2s,4r)-1-(3-cyanophenyl)sulfonyl-4-(cyclobutylamino)pyrrolidin-2-yl]carbonylamino]-3-[4-[(3,5-dichloropyridin-4-yl)carbonylamino]phenyl]propanoic acid
  • (2s)-2-[[(2s,4r)-1-(3-cyanophenyl)sulfonyl-4-(cyclobutylamino)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propionic acid
  • (2s)-2-[[[(2s,4r)-1-(3-cyanophenyl)sulfonyl-4-(cyclobutylamino)-2-pyrrolidinyl]-oxomethyl]amino]-3-[4-[[(3,5-dichloro-4-pyridyl)-oxomethyl]amino]phenyl]propanoic acid
InChIKey USYYNLPEWBGIMJ-ICTDUYRTSA-N
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