Geometry & MOs

Info

ID:

189300

PubChem CID:

77839484

Reduced:

N2O12C33H38 (1)

Stoich.:

A2B12C33D38 (1)

Weight, g/mol:

743.369463

ΔHf, kcal/mol:

-431.53

Dipole, Da:

5.02

IP(EA), eV:

 -8.77(-1.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 6-[[1-[[2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]-(2-amino-4-methylsulfinylbutanoyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]hexanoate;hydrochloride

Drug info:

PubChemData

Smile

CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)NC(C#N)C(COC)OC)O

DOS

IR

Vibrations