Geometry & MOs

Info

ID:

219748

PubChem CID:

85164773

Reduced:

S3N4O6H23C26 (1)

Stoich.:

A3B4C6D23E26 (1)

Weight, g/mol:

583.369347

ΔHf, kcal/mol:

18.76

Dipole, Da:

9.66

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.765953

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[1-[[2-[[3-methyl-1-oxo-1-[[1-oxo-1-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]propan-2-yl]amino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]amino]-1-oxopropan-2-yl]carbamate

Drug info:

PubChemData

Smile

CCC1C(=O)N(C(=O)[N+](=C1SC2=CC=CC=C2)CC=CC3=CC=C(S3)[N+](=O)[O-])CC=CC4=CC=C(S4)[N+](=O)[O-]

DOS

IR

Vibrations