Geometry & MOs

Info

ID:

168545

PubChem CID:

74985691

Reduced:

NO6C37H59 (1)

Stoich.:

AB6C37D59 (1)

Weight, g/mol:

1159.566209

ΔHf, kcal/mol:

-336.89

Dipole, Da:

3.55

IP(EA), eV:

 -9.72(0.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[2-[[1-[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-[[1-[[2-[[1-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)NC(CCC(=O)OC)C(=O)OC

DOS

IR

Vibrations