Geometry & MOs

Info

ID:

224180

PubChem CID:

85339231

Reduced:

SO7N17C43H63 (1)

Stoich.:

AB7C17D43E63 (1)

Weight, g/mol:

966.419545

ΔHf, kcal/mol:

-212.22

Dipole, Da:

7.19

IP(EA), eV:

 -8.29(-0.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-[2-[[2-[[1-[1-[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CS)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O)N

DOS

IR

Vibrations