Geometry & MOs

Info

ID:

323033

PubChem CID:

126671839

Reduced:

SO4N6C30H34 (1)

Stoich.:

AB4C6D30E34 (1)

Weight, g/mol:

970.317385

ΔHf, kcal/mol:

-84.1

Dipole, Da:

7.28

IP(EA), eV:

 -9.2(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[2-[4-[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]methyl]phenoxy]pyrazol-1-yl]-3-methylbutanoyl]-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)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](C(C)C)N4C=C(C=N4)C5=CC(=O)NC=C5)O

DOS

IR

Vibrations