Geometry & MOs

Info

ID:

444803

PubChem CID:

135263620

Reduced:

ClS2N6O8C52H59 (1)

Stoich.:

AB2C6D8E52F59 (1)

Weight, g/mol:

1038.30192

ΔHf, kcal/mol:

-221.12

Dipole, Da:

2.6

IP(EA), eV:

 -8.47(-0.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCN4CCN(CC4)CCOC5=CC=C(C=C5)OC6=C(SC7=C6C=CC(=C7)O)C8=CC=C(C=C8)Cl)O

DOS

IR

Vibrations