Geometry & MOs

Info

ID:

215069

PubChem CID:

85084090

Reduced:

SO15H30C32 (1)

Stoich.:

AB15C30D32 (1)

Weight, g/mol:

688.343192

ΔHf, kcal/mol:

-571.08

Dipole, Da:

3.07

IP(EA), eV:

 -8.81(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[(2-amino-3-methylbutanoyl)amino]-5-[2-[[1-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

C1=C(C=C(C(=C1O)O)O)C2C(C(C3=C(C=C(C=C3O2)O)O)C4=C5C(=C(C=C4O)O)C(C(C(O5)C6=CC(=C(C(=C6)O)O)O)O)SCCO)O

DOS

IR

Vibrations