Geometry & MOs

Info

ID:

219316

PubChem CID:

85098726

Reduced:

O7N9C40H65 (1)

Stoich.:

A7B9C40D65 (1)

Weight, g/mol:

785.334418

ΔHf, kcal/mol:

-342.44

Dipole, Da:

8.27

IP(EA), eV:

 -9.32(-0.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-[[1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NCC1=CN=C(N=C1N)C)NC(=O)C(CC(C(CC(C)C)NC(=O)CCNC(=O)N(CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)C(C)C

DOS

IR

Vibrations