Geometry & MOs

Info

ID:

16228

PubChem CID:

462225

Reduced:

N7O8C42H53 (1)

Stoich.:

A7B8C42D53 (1)

Weight, g/mol:

783.395562

ΔHf, kcal/mol:

-292.55

Dipole, Da:

10.0

IP(EA), eV:

 -8.98(-0.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl N-[(2S)-1-[[(2S,3R,4R)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-5-[[(2S)-3-methyl-1-oxo-1-[(6-oxo-1H-pyrimidin-2-yl)methylamino]butan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)NCC1=NC=CC(=O)N1)NC(=O)[C@@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3)O)NCC4=CC=C(C=C4)OC

DOS

IR

Vibrations