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
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Synonyms
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- (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
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InChIKey |
USYYNLPEWBGIMJ-ICTDUYRTSA-N |
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Elements |
C
Cl
H
O
N
S
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