Geometry & MOs

Info

ID:

54074

PubChem CID:

14719992

Reduced:

F2N7O9C53H63 (1)

Stoich.:

A2B7C9D53E63 (1)

Weight, g/mol:

895.465533

ΔHf, kcal/mol:

-433.92

Dipole, Da:

9.78

IP(EA), eV:

 -9.2(-1.01)

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-6-methyl-3-oxoheptan-4-yl]amino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]imidazole-1-carboxylate

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations