Geometry & MOs

Info

ID:

54089

PubChem CID:

14720051

Reduced:

F2N7O9C53H65 (1)

Stoich.:

A2B7C9D53E65 (1)

Weight, g/mol:

981.481183

ΔHf, kcal/mol:

-440.53

Dipole, Da:

8.51

IP(EA), eV:

 -8.68(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 4-[(2S)-3-[[(4S)-1-[[2-(benzylcarbamoyl)-3-methylbutanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]amino]-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-oxopropyl]imidazole-1-carboxylate

Drug info:

PubChemData

Smile

CC(C)CC(C(C(CNC(=O)C(C(C)C)C(=O)NCC1=CC=CC=C1)(F)F)O)NC(=O)C(CC2=CN(C=N2)C(=O)OC(C)(C)C)NC(=O)C(CC3=CC=CC4=CC=CC=C43)NC(=O)OCC5=CC=CC=C5

DOS

IR

Vibrations