Geometry & MOs

Info

ID:

176341

PubChem CID:

76035197

Reduced:

BrOF3N5C35H37 (1)

Stoich.:

ABC3D5E35F37 (1)

Weight, g/mol:

1276.612825

ΔHf, kcal/mol:

-110.55

Dipole, Da:

7.99

IP(EA), eV:

 -8.53(-1.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[1-[2-[2-[[2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid

Drug info:

PubChemData

Smile

CC(C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=C2N=CC(=C3)Br)C4=CC(=CC=C4)C(F)(F)F)CN5CCC(CC5)N6CCCCC6

DOS

IR

Vibrations