Geometry & MOs

Info

ID:

432259

PubChem CID:

135172391

Reduced:

SO9N11C63H83 (1)

Stoich.:

AB9C11D63E83 (1)

Weight, g/mol:

1127.59903

ΔHf, kcal/mol:

-212.96

Dipole, Da:

2.02

IP(EA), eV:

 -8.42(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[(2S)-2-[[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]acetyl]amino]-3,3-dimethylbutanoyl]-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)COCCN4C[C@@H]5C[C@H]4CN5CCOCCN6CCN(CC6)CCOC7=C8COC/C=C/COCC9=CC(=CC=C9)C1=NC(=NC=C1)NC(=C8)C=C7)O

DOS

IR

Vibrations