Geometry & MOs

Info

ID:

219897

PubChem CID:

85165020

Reduced:

O4N5C37H39 (1)

Stoich.:

A4B5C37D39 (1)

Weight, g/mol:

613.25702

ΔHf, kcal/mol:

-43.96

Dipole, Da:

1.94

IP(EA), eV:

 -8.74(-0.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)N(C1=CC=C(C=C1)OC)C(=O)CN2C3=CC=CC=C3N(C(=O)C(C2=O)CC4C(CNN4)C5=CC=CC=C5)C6=CC=CC=C6

DOS

IR

Vibrations