Geometry & MOs

Info

ID:

322659

PubChem CID:

126670740

Reduced:

ClS2O5N11C51H54 (1)

Stoich.:

AB2C5D11E51F54 (1)

Weight, g/mol:

992.35925

ΔHf, kcal/mol:

-27.59

Dipole, Da:

8.88

IP(EA), eV:

 -9.05(-1.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[2-[3-[2-[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]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NC[C@@H](C)OC4=NC=CC(=C4)C5=CN(N=C5)[C@H](C(C)C)C(=O)N6C[C@@H](C[C@H]6C(=O)NCC7=CC=C(C=C7)C8=C(N=CS8)C)O)C9=CC=C(C=C9)Cl)C

DOS

IR

Vibrations