Geometry & MOs

Info

ID:

319116

PubChem CID:

126654943

Reduced:

ClFS2O6N8C55H62 (1)

Stoich.:

ABC2D6E8F55G62 (1)

Weight, g/mol:

1028.348016

ΔHf, kcal/mol:

-200.93

Dipole, Da:

5.74

IP(EA), eV:

 -8.95(-1.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[(2S)-2-[[5-[2-[[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]ethoxy]-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(C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCC4=CC(=CC(=C4)F)OC(C)CNC(=O)CC5C6=NN=C(N6C7=C(C(=C(S7)C)C)C(=N5)C8=CC=C(C=C8)Cl)C)O

DOS

IR

Vibrations