Geometry & MOs

Info

ID:

340155

PubChem CID:

127262164

Reduced:

S2N5O8C30H43 (1)

Stoich.:

A2B5C8D30E43 (1)

Weight, g/mol:

629.28832

ΔHf, kcal/mol:

-329.61

Dipole, Da:

5.6

IP(EA), eV:

 -8.58(-0.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]hexanoic acid

Drug info:

PubChemData

Smile

CCCC[C@@H](N([C@@H](CC1=CC=CC=C1)C(=O)N)C(=O)CNC(=O)[C@@H](CCSC)NC(=O)[C@H](CC2=CC=C(C=C2)O)N)S(=O)(=O)O

DOS

IR

Vibrations