Geometry & MOs

Info

ID:

432333

PubChem CID:

135172466

Reduced:

SO10N11C70H85 (1)

Stoich.:

AB10C11D70E85 (1)

Weight, g/mol:

1103.530282

ΔHf, kcal/mol:

-239.71

Dipole, Da:

5.7

IP(EA), eV:

 -8.9(-1.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-N-[[2-[5-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]pentoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]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)OCCN6CCC(CC6)OC7CC(C7)NC(=O)CN8CCN(CC8)CCOC9=C1COC/C=C/COCC2=CC(=CC=C2)C2=NC(=NC=C2)NC(=C1)C=C9

DOS

IR

Vibrations