Geometry & MOs

Info

ID:

223077

PubChem CID:

85334483

Reduced:

SN12O19C48H70 (1)

Stoich.:

AB12C19D48E70 (1)

Weight, g/mol:

1150.587004

ΔHf, kcal/mol:

-870.48

Dipole, Da:

17.09

IP(EA), eV:

 -8.54(-0.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-amino-2-[2-[[2-[[2-[[2-[[1-[1-[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]hexanoic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)NC(C(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(CC(=O)O)NC(=O)C(CS)N

DOS

IR

Vibrations