Geometry & MOs

Info

ID:

319130

PubChem CID:

126655035

Reduced:

ClSO4N12C54H59 (1)

Stoich.:

ABC4D12E54F59 (1)

Weight, g/mol:

1024.375568

ΔHf, kcal/mol:

18.4

Dipole, Da:

14.09

IP(EA), eV:

 -8.76(-1.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[(2R)-2-[4-[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]oxypyrimidin-4-yl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

C[C@@H]1C[C@H](N(C1)C(=O)[C@@H](C(C)C)N2C=C(C=N2)C3=CC(=NC=C3)OC4CC(C4)NC(=O)C[C@H]5C6=NN=C(N6C7=C(C(=C(S7)C)C)C(=N5)C8=CC=C(C=C8)Cl)C)C(=O)NC(C)C9=CC=C(C=C9)N1C=CN=C1C

DOS

IR

Vibrations