Geometry & MOs

Info

ID:

432291

PubChem CID:

135172424

Reduced:

SO9N11C69H87 (1)

Stoich.:

AB9C11D69E87 (1)

Weight, g/mol:

1187.59903

ΔHf, kcal/mol:

-170.78

Dipole, Da:

3.76

IP(EA), eV:

 -8.63(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-N-[[2-[2-[4-[3-[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]propyl]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

CCN=CSC(=C)C1=CC(=C(C=C1)CNC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)C)N3CC4=CC=CC=C4C3=O)O)OCCN5C[C@@H]6C[C@H]5CN6CCOCCN7CCN(CC7)CCOC8=C9COC/C=C/COCC1=CC(=CC=C1)C1=NC(=NC=C1)NC(=C9)C=C8

DOS

IR

Vibrations