Geometry & MOs

Info

ID:

433791

PubChem CID:

135173933

Reduced:

SN8O11C54H70 (1)

Stoich.:

AB8C11D54E70 (1)

Weight, g/mol:

1038.488476

ΔHf, kcal/mol:

-321.55

Dipole, Da:

7.68

IP(EA), eV:

 -8.93(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[2-[3-[(4E)-4-(1-nitroso-2,3-dihydroinden-5-ylidene)-5-(1H-pyridin-4-ylidene)pyrazol-1-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-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)COCCOCCOCCOCCOCCOCCCN4C=C(C(=N4)C5=CC=NC=C5)C6=CC7=C(C=C6)/C(=N/O)/CC7)O

DOS

IR

Vibrations