Geometry & MOs

Info

ID:

215556

PubChem CID:

85084901

Reduced:

NO12C63H67 (1)

Stoich.:

AB12C63D67 (1)

Weight, g/mol:

1029.408195

ΔHf, kcal/mol:

-333.86

Dipole, Da:

2.86

IP(EA), eV:

 -9.33(-0.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[5-amino-2-[[2-[[5-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)COCC2C(C(C(C(N2C(=O)OCC3=CC=CC=C3)CO)OCC4=CC=CC=C4)OC5C(C(C(C(O5)COCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8)OCC9=CC=CC=C9)O

DOS

IR

Vibrations