Geometry & MOs

Info

ID:

323000

PubChem CID:

126671700

Reduced:

ClS2O6N10C61H73 (1)

Stoich.:

AB2C6D10E61F73 (1)

Weight, g/mol:

1071.471053

ΔHf, kcal/mol:

-130.38

Dipole, Da:

15.18

IP(EA), eV:

 -8.34(-1.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[(2S)-2-[[2-[3-[3-[4-[[2-[7-(4-ethylphenyl)-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]phenoxy]propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-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)N[C@@H](C)C4=CC=C(C=C4)N5CCN(CC5)C(=O)CCOCC(=O)NC(C(=O)N6CCC[C@H]6C(=O)C(C)[C@@H](C)C7=CC=C(C=C7)C8=C(N=CS8)C)C(C)(C)C)C9=CC=C(C=C9)Cl)C

DOS

IR

Vibrations