Geometry & MOs

Info

ID:

432292

PubChem CID:

135172425

Reduced:

SO8N11C66H81 (1)

Stoich.:

AB8C11D66E81 (1)

Weight, g/mol:

1173.58338

ΔHf, kcal/mol:

-149.99

Dipole, Da:

5.09

IP(EA), eV:

 -8.48(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-N-[[2-[2-[4-[2-[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]ethyl]piperazin-1-yl]ethoxy]-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)OCCN6CCN(CC6)CCCN7CCN(CC7)CCOC8=C9COC/C=C/COCC1=CC(=CC=C1)C1=NC(=NC=C1)NC(=C9)C=C8

DOS

IR

Vibrations