Geometry & MOs

Info

ID:

319122

PubChem CID:

126654983

Reduced:

ClS2N6O6C57H61 (1)

Stoich.:

AB2C6D6E57F61 (1)

Weight, g/mol:

1054.363666

ΔHf, kcal/mol:

-116.32

Dipole, Da:

9.34

IP(EA), eV:

 -8.73(-1.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[(2S)-2-[[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(SC=C1)C2=CC=C(C=C2)[C@H](C)NC(=O)[C@@H]3C=C(CC3C(=O)[C@H](C(C)(C)C)NC(=O)C4CC5=C(C4)C=C(C=C5)OCCNC(=O)C[C@H]6C7=NN=C(C7C8=C(C(=C(S8)C)C)C(=N6)C9=CC=C(C=C9)Cl)C)O

DOS

IR

Vibrations