Geometry & MOs

Info

ID:

434411

PubChem CID:

135174892

Reduced:

SN8O8C53H58 (1)

Stoich.:

AB8C8D53E58 (1)

Weight, g/mol:

877.419668

ΔHf, kcal/mol:

-149.36

Dipole, Da:

10.78

IP(EA), eV:

 -8.79(-0.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-N-[[4-(1-ethenylsulfanyl-2-methylprop-1-enyl)phenyl]methyl]-4-hydroxy-1-[(2S)-2-[[2-[2-[3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]propoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]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)N4CC5=CC=CC=C5C4=O)O)OCCOCCOCCCN6C=C(C(=N6)C7=CC=NC=C7)C8=CC9=C(C=C8)/C(=N/O)/CC9

DOS

IR

Vibrations