Geometry & MOs

Info

ID:

214922

PubChem CID:

85083857

Reduced:

N9O9C27H47 (1)

Stoich.:

A9B9C27D47 (1)

Weight, g/mol:

641.28832

ΔHf, kcal/mol:

-411.94

Dipole, Da:

15.04

IP(EA), eV:

 -8.92(-0.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 2-[4-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]-3-benzyl-2-oxopiperazin-1-yl]-4-methylsulfanylbutanoate

Drug info:

PubChemData

Smile

CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN=C(N)N)CCC(=O)O)CC(=O)O)CCCCN

DOS

IR

Vibrations