Geometry & MOs

Info

ID:

317628

PubChem CID:

126644531

Reduced:

O2N6C35H40 (1)

Stoich.:

A2B6C35D40 (1)

Weight, g/mol:

1049.36948

ΔHf, kcal/mol:

16.86

Dipole, Da:

3.55

IP(EA), eV:

 -8.36(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[[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]phenoxy]ethoxy]ethoxy]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

CN1CCN(CC1)CC2=CC=C(C=C2)C3=CC=C(C=C3)CO[C@H]4CCC[C@@H]4NC(=O)C5=C(N=CC(=C5)C6=CC=NC=C6)N

DOS

IR

Vibrations