Geometry & MOs

Info

ID:

322812

PubChem CID:

126671239

Reduced:

SN7O9C55H63 (1)

Stoich.:

AB7C9D55E63 (1)

Weight, g/mol:

983.358915

ΔHf, kcal/mol:

-225.0

Dipole, Da:

14.14

IP(EA), eV:

 -8.27(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[(2S)-2-[[2-[2-[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]oxyethoxy]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)CN(C)C(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCCOCCOC4=CC5=C(C=C4)N(C6=CC(=CC(=C65)C(=O)N)C7=C(ON=C7C)C)CC8=CC=CC=C8)O

DOS

IR

Vibrations