Geometry & MOs

Info

ID:

220159

PubChem CID:

85165308

Reduced:

O11C37H42 (1)

Stoich.:

A11B37C42 (1)

Weight, g/mol:

662.244407

ΔHf, kcal/mol:

-379.3

Dipole, Da:

1.41

IP(EA), eV:

 -8.89(-0.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[2-[(2-amino-3-sulfanylpropyl)-phenylmethoxycarbonylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfonylbutanoic acid

Drug info:

PubChemData

Smile

CC(=O)OCC1C(C(C2C(O1)OC(O2)(C)OCCC3=CC(=C(C=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC=C)OC(=O)C

DOS

IR

Vibrations