Geometry & MOs

Info

ID:

215042

PubChem CID:

85084047

Reduced:

NO14C33H43 (1)

Stoich.:

AB14C33D43 (1)

Weight, g/mol:

677.360908

ΔHf, kcal/mol:

-495.13

Dipole, Da:

1.87

IP(EA), eV:

 -9.83(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC1=C2C(C(=O)C3(C(CC4C(C3C5C(C2(C)C)(CC1OC(=O)C(CNC(=O)CC=CCC(=O)O5)O)O)(CO4)OC(=O)C)O)C)OC(=O)C

DOS

IR

Vibrations