Geometry & MOs

Info

ID:

434323

PubChem CID:

135174687

Reduced:

SN4O4C31H38 (1)

Stoich.:

AB4C4D31E38 (1)

Weight, g/mol:

1071.504067

ΔHf, kcal/mol:

-130.51

Dipole, Da:

5.63

IP(EA), eV:

 -9.19(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-4-[[2-[(2S)-1-[(2S,4R)-2-[N-cyano-N'-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamimidoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-oxo-1H-isoindol-5-yl]oxy]-N-[(4-cyclohexylphenyl)methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)C2=C(N=CS2)C)C(C)NC(=O)C3CC(CN3C(C(C(C)C)N4CC5=CC=CC=C5C4=O)O)O

DOS

IR

Vibrations