Geometry & MOs

Info

ID:

322963

PubChem CID:

126671651

Reduced:

ClO7N10C58H63 (1)

Stoich.:

AB7C10D58E63 (1)

Weight, g/mol:

1058.369814

ΔHf, kcal/mol:

-138.82

Dipole, Da:

6.35

IP(EA), eV:

 -8.4(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[2-[[2-[2-[(3S)-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]pyrrolidine-1-carbonyl]phenoxy]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(NC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)NC4=CC=C(C=C4)C5=CC=C(C=C5)OCCCOCC(=O)NC(C(=O)N6CCC[C@H]6C(=O)NCC7=CC=C(C=C7)C8=C(N=CO8)C)C(C)(C)C)C9=CC=C(C=C9)Cl)C

DOS

IR

Vibrations