Geometry & MOs

Info

ID:

1136

PubChem CID:

3839

Reduced:

S2N5O6C33H41 (1)

Stoich.:

A2B5C6D33E41 (1)

Weight, g/mol:

667.249826

ΔHf, kcal/mol:

-200.71

Dipole, Da:

4.87

IP(EA), eV:

 -9.04(-1.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-tert-butyl-3-[2-hydroxy-3-[[2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylsulfanylpropanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide

Drug info:

PubChemData

Smile

CC(C)(C)NC(=O)C1CSCN1C(=O)C(C(CC2=CC=CC=C2)NC(=O)C(CSC)NC(=O)COC3=CC=CC4=C3C=CN=C4)O

DOS

IR

Vibrations