Geometry & MOs

Info

ID:

163302

PubChem CID:

57717737

Reduced:

S2N3O6C34H37 (1)

Stoich.:

A2B3C6D34E37 (1)

Weight, g/mol:

686.371973

ΔHf, kcal/mol:

-176.81

Dipole, Da:

7.55

IP(EA), eV:

 -9.12(-1.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(3S)-7-(4-tert-butylphenoxy)-2-(2-cyclopentylacetyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-[4-(3,4-dimethylphenyl)phenyl]propanoic acid

Drug info:

PubChemData

Smile

C1CCC(C1)CC2=C3C=C(C=CC3=CC(=N2)C(=O)N[C@H](CC4=CSC=C4)C(=O)O)OC5CCN(CC5)S(=O)(=O)C6=CC=CC=C6

DOS

IR

Vibrations