Geometry & MOs

Info

ID:

16853

PubChem CID:

477690

Reduced:

O4N5C38H57 (1)

Stoich.:

A4B5C38D57 (1)

Weight, g/mol:

647.441055

ΔHf, kcal/mol:

-205.03

Dipole, Da:

3.44

IP(EA), eV:

 -9.0(-0.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,4aS,8aS)-2-[(4R)-4-benzyl-2-hydroxy-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-5-oxopentyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@H](CC2=CC=CC=C2)CC(CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O

DOS

IR

Vibrations