Geometry & MOs

Info

ID:

224166

PubChem CID:

85339035

Reduced:

N10O15C36H56 (1)

Stoich.:

A10B15C36D56 (1)

Weight, g/mol:

868.41194

ΔHf, kcal/mol:

-683.85

Dipole, Da:

9.4

IP(EA), eV:

 -9.38(-0.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2,5-dioxopyrrolidin-1-yl) 2-[[3-[[4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-1-[1-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-phenylbutan-2-yl]oxycarbonylamino]acetate

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NCC(=O)O)NC(=O)C(CC1=CN=CN1)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)N

DOS

IR

Vibrations