Geometry & MOs

Info

ID:

215439

PubChem CID:

85084734

Reduced:

N9O9C47H79 (1)

Stoich.:

A9B9C47D79 (1)

Weight, g/mol:

917.442923

ΔHf, kcal/mol:

-461.34

Dipole, Da:

7.64

IP(EA), eV:

 -9.33(-0.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-amino-5-[[1-[[4-amino-1-[[1-[[6-amino-1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CCC(C)C1C(=O)NC(C(=O)NC(C(=O)OC(C(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)NC(=O)CCCCCCCCCCCCCCCCCCN=C(N)N)C)CC(=O)O)CCN

DOS

IR

Vibrations