Geometry & MOs

Info

ID:

319133

PubChem CID:

126655066

Reduced:

ClS2O5N10C56H61 (1)

Stoich.:

AB2C5D10E56F61 (1)

Weight, g/mol:

1036.42185

ΔHf, kcal/mol:

-58.1

Dipole, Da:

14.2

IP(EA), eV:

 -8.83(-1.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S)-1-[(2S)-2-[[2-[4-[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]oxypiperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCN4C=C(N=C4)C5=CC=C(C=C5)CC(=O)N[C@H](C(=O)C6C[C@@H](C[C@H]6C(=O)N[C@@H](C)C7=CC=C(C=C7)C8=C(N=CS8)C)O)C(C)(C)C)C9=CC=C(C=C9)Cl)C

DOS

IR

Vibrations