Geometry & MOs

Info

ID:

223011

PubChem CID:

85333879

Reduced:

PN7O8C48H54 (1)

Stoich.:

AB7C8D48E54 (1)

Weight, g/mol:

888.49567

ΔHf, kcal/mol:

-196.15

Dipole, Da:

6.63

IP(EA), eV:

 -8.78(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-[[2-[2-[[2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

Drug info:

PubChemData

Smile

CC1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC)OP(N(C(C)C)C(C)C)OCCC#N)O)NC(=O)C7=CC=CC=C7

DOS

IR

Vibrations