Geometry & MOs

Info

ID:

323059

PubChem CID:

126671950

Reduced:

ClS2O6N10C53H67 (1)

Stoich.:

AB2C6D10E53F67 (1)

Weight, g/mol:

1014.434129

ΔHf, kcal/mol:

-158.25

Dipole, Da:

6.05

IP(EA), eV:

 -9.21(-1.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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]-N-[3-[4-[2-[[(2S)-1-[(4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]amino]ethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenoxy]cyclobutyl]acetamide

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(NC4CC(C4)OC5CCN(CC5)CC(=O)N[C@H](C(=O)N6C[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)O)C9=CC=C(C=C9)Cl)C

DOS

IR

Vibrations