Geometry & MOs

Info

ID:

215419

PubChem CID:

85084706

Reduced:

NO14C50H57 (1)

Stoich.:

AB14C50D57 (1)

Weight, g/mol:

895.491587

ΔHf, kcal/mol:

-465.63

Dipole, Da:

3.21

IP(EA), eV:

 -9.7(-0.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[1-[2-[(2-acetamido-3-methylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylpentanoic acid

Drug info:

PubChemData

Smile

CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)OCC=C)C)O)OC(=O)C

DOS

IR

Vibrations