Geometry & MOs

Info

ID:

223057

PubChem CID:

85334310

Reduced:

O4N9C25H43 (2)

Stoich.:

A4B9C25D43 (2)

Weight, g/mol:

1068.476391

ΔHf, kcal/mol:

-326.71

Dipole, Da:

9.29

IP(EA), eV:

 -7.26(-0.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[2-[(2-acetamido-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-[[3-carboxy-1-[[3-methyl-1-[[3-methyl-1-oxo-1-[[1-oxo-1-[[1-oxo-1-(4-phenyldiazenylphenoxy)pentan-2-yl]amino]propan-2-yl]amino]butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C(CC2=CN=CN2)N

DOS

IR

Vibrations