Geometry & MOs

Info

ID:

322954

PubChem CID:

126671640

Reduced:

O4N5C29H39 (1)

Stoich.:

A4B5C29D39 (1)

Weight, g/mol:

861.334225

ΔHf, kcal/mol:

-120.89

Dipole, Da:

4.18

IP(EA), eV:

 -9.08(-0.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[[2-[2-[3-[4-[(9S)-9-(2-anilino-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]propoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate

Drug info:

PubChemData

Smile

CC1=C(OC=N1)C2=CC=C(C=C2)C(C)NC(=O)C3CC(CN3C(=O)C(C(C)C)N4C=C(C=N4)C(C)(C)C)O

DOS

IR

Vibrations