Geometry & MOs

Info

ID:

319126

PubChem CID:

126655004

Reduced:

ClS2O4N10C53H57 (1)

Stoich.:

AB2C4D10E53F57 (1)

Weight, g/mol:

968.33812

ΔHf, kcal/mol:

8.49

Dipole, Da:

7.86

IP(EA), eV:

 -8.78(-1.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[(2S)-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-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]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(=CC=C3)O[C@H](C)CNC(=O)C[C@H]4C5=NN=C(N5C6=C(C(=C(S6)C)C)C(=N4)C7=CC=C(C=C7)Cl)C)C(=O)NCC8=CC=C(C=C8)C9=C(N=CS9)C

DOS

IR

Vibrations