Geometry & MOs

Info

ID:

319112

PubChem CID:

126654917

Reduced:

ClS2O6N9C53H58 (1)

Stoich.:

AB2C6D9E53F58 (1)

Weight, g/mol:

1018.3749

ΔHf, kcal/mol:

-108.48

Dipole, Da:

9.44

IP(EA), eV:

 -9.16(-1.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[(2S)-2-[[2-[6-[2-[[2-[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]ethoxy]pyridin-3-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)NCCOC4=CC=CC(=C4)/C=C/C(=O)N[C@H](C(=O)N5C[C@@H](C[C@H]5C(=O)N[C@@H](C)C6=CC=C(C=C6)C7=C(N=CS7)C)O)C(C)(C)C)C8=CC=C(C=C8)Cl)C

DOS

IR

Vibrations