Geometry & MOs

Info

ID:

215492

PubChem CID:

85084813

Reduced:

N3O20C45H55 (1)

Stoich.:

A3B20C45D55 (1)

Weight, g/mol:

958.454867

ΔHf, kcal/mol:

-636.08

Dipole, Da:

14.45

IP(EA), eV:

 -9.51(-1.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-amino-4-[[2-[[1-[2-[2-[[2-[[2-[(2-aminophenyl)methylamino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC=C(C)C(=O)OC1CC(C2(COC3C2C14COC(C4C(C3O)(C)C56C7CC(C5(O6)C)C8(C=COC8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)CCCCCNC9=C(C=C(C=C9)[N+](=O)[O-])[N+](=O)[O-]

DOS

IR

Vibrations