Geometry & MOs

Info

ID:

398607

PubChem CID:

135034241

Reduced:

NO6C26H27 (1)

Stoich.:

AB6C26D27 (1)

Weight, g/mol:

897.500027

ΔHf, kcal/mol:

-137.8

Dipole, Da:

5.31

IP(EA), eV:

 -8.32(-0.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-methylamino]acetic acid

Drug info:

PubChemData

Smile

CCC1(C2=CC=CC=C2N=C1C3=CC(=C(C(=C3)OC)OC)O)C4=CC(=C(C(=C4)OC)OC)O

DOS

IR

Vibrations