Geometry & MOs

Info

ID:

323004

PubChem CID:

126671705

Reduced:

ClS2O7N9C55H60 (1)

Stoich.:

AB2C7D9E55F60 (1)

Weight, g/mol:

1045.385799

ΔHf, kcal/mol:

-160.92

Dipole, Da:

14.24

IP(EA), eV:

 -9.05(-1.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NC4CC(C4)OC5=CC6=C(C[C@@H](O6)C(=O)NC(C(=O)N7C[C@@H](C[C@H]7C(=O)N[C@@H](C)C8=CC=C(C=C8)C9=C(N=CS9)C)O)C(C)(C)C)C=C5)C1=CC=C(C=C1)Cl)C

DOS

IR

Vibrations