Geometry & MOs

Info

ID:

446867

PubChem CID:

135278358

Reduced:

BrS2N6O8C53H61 (1)

Stoich.:

AB2C6D8E53F61 (1)

Weight, g/mol:

1066.33322

ΔHf, kcal/mol:

-214.37

Dipole, Da:

8.98

IP(EA), eV:

 -8.57(-1.07)

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-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethoxy]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)COCCN4CCN(CC4)CCOC5=CC=C(C=C5)OC6=C(SC7=C6C=CC(=C7)O)C8=CC=C(C=C8)Br)O

DOS

IR

Vibrations