Geometry & MOs

Info

ID:

85262

PubChem CID:

49873302

Reduced:

O6N8C45H46 (1)

Stoich.:

A6B8C45D46 (1)

Weight, g/mol:

806.372792

ΔHf, kcal/mol:

-145.07

Dipole, Da:

2.83

IP(EA), eV:

 -8.69(-0.42)

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-[1-(4-phenylbutyl)imidazol-2-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate

Drug info:

PubChemData

Smile

C[C@]1(CCCN1C(=O)[C@@H](C2=CC=CC=C2)NC(=O)OC)C3=NC4=C(N3)C=C(C=C4)C5=CC=C(C=C5)C6=CC7=C(C=C6)N=C(N7)[C@@H]8CC[C@H]9N8C(=O)[C@H](CC9)NC(=O)OC

DOS

IR

Vibrations