Geometry & MOs

Info

ID:

432378

PubChem CID:

135172511

Reduced:

SO10N11C65H85 (1)

Stoich.:

AB10C11D65E85 (1)

Weight, g/mol:

1043.530282

ΔHf, kcal/mol:

-288.21

Dipole, Da:

10.67

IP(EA), eV:

 -8.47(-0.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[(2S)-2-[[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]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)COCCN4CCC(CC4)OC5CC(C5)NC(=O)CN6CCN(CC6)CCOC7=C8COC/C=C/COCC9=CC(=CC=C9)C1=NC(=NC=C1)NC(=C8)C=C7)O

DOS

IR

Vibrations