Geometry & MOs

Info

ID:

85111

PubChem CID:

49871838

Reduced:

FO4N7H38C41 (1)

Stoich.:

AB4C7D38E41 (1)

Weight, g/mol:

846.440477

ΔHf, kcal/mol:

-89.9

Dipole, Da:

5.9

IP(EA), eV:

 -8.56(-0.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-amino-4-oxobutan-2-yl] 8-phenyloctyl hydrogen phosphate

Drug info:

PubChemData

Smile

COC(=O)N[C@H]1CC[C@H]2CC[C@H](N2C1=O)C3=NC4=C(N3)C=C(C=C4)C5=CC=C(C=C5)C6=CC7=C(C=C6)N=C(N7)[C@@H]8CCCN8C(=O)C9=CC=CC=C9F

DOS

IR

Vibrations