Geometry & MOs

Info

ID:

323060

PubChem CID:

126671986

Reduced:

ClSO6N10C54H63 (1)

Stoich.:

ABC6D10E54F63 (1)

Weight, g/mol:

996.379316

ΔHf, kcal/mol:

-97.57

Dipole, Da:

12.22

IP(EA), eV:

 -8.97(-1.5)

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-[(2S,4R)-4-hydroxy-2-[[[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]methyl]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(=O)NC4CC(C4)OC5=CC=C(C=C5)CC(=O)N[C@H](C(=O)N6C[C@@H](CC6C(C)N[C@@H](C)C7=CC=C(C=C7)C8=NC(=NO8)C)O)C(C)(C)C)C9=CC=C(C=C9)Cl)C

DOS

IR

Vibrations