Geometry & MOs

Info

ID:

432377

PubChem CID:

135172510

Reduced:

SN9O11C60H79 (1)

Stoich.:

AB9C11D60E79 (1)

Weight, g/mol:

1211.620159

ΔHf, kcal/mol:

-315.09

Dipole, Da:

10.43

IP(EA), eV:

 -8.58(-0.87)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[(2S)-2-[[2-[2-[4-[3-[[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]acetyl]amino]cyclobutyl]oxypiperidin-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)COCCOCCOCCOCCN4CCN(CC4)CCOC5=C6COC/C=C/COCC7=CC(=CC=C7)C8=NC(=NC=C8)NC(=C6)C=C5)O

DOS

IR

Vibrations