Geometry & MOs

Info

ID:

48758

PubChem CID:

11528301

Reduced:

P3O19C81H97 (1)

Stoich.:

A3B19C81D97 (1)

Weight, g/mol:

1486.883961

ΔHf, kcal/mol:

-828.38

Dipole, Da:

4.59

IP(EA), eV:

 -8.96(-0.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R)-2-[[(2S)-2-[[(2S)-5-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-5-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid

Drug info:

PubChemData

Smile

CCCCCCCC(=O)OC[C@H](COP(=O)(OCC1=CC=CC=C1)OC2[C@@H]([C@H](C([C@H]([C@H]2OCC3=CC=CC=C3)OP(=O)(OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OP(=O)(OCC7=CC=CC=C7)OCC8=CC=CC=C8)OCC9=CC=CC=C9)OC(=O)CCCCCCC

DOS

IR

Vibrations