Geometry & MOs

Info

ID:

446859

PubChem CID:

135278280

Reduced:

FS2N6O7H55C56 (1)

Stoich.:

AB2C6D7E55F56 (1)

Weight, g/mol:

952.3551

ΔHf, kcal/mol:

-164.59

Dipole, Da:

5.78

IP(EA), eV:

 -8.64(-1.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[(2S)-2-[[2-[3-[3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(SC=N1)C2=CC=C(C=C2)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CC4=CC=C(C=C4)C5=NN(C=C5)CCOC6=CC=C(C=C6)OC7=C(SC8=C7C=CC(=C8)O)C9=CC=C(C=C9)F)O

DOS

IR

Vibrations