Geometry & MOs

Info

ID:

215619

PubChem CID:

85084993

Reduced:

SBr2O8H12C18 (2)

Stoich.:

AB2C8D12E18 (2)

Weight, g/mol:

1096.581799

ΔHf, kcal/mol:

-576.39

Dipole, Da:

4.0

IP(EA), eV:

 -8.74(-2.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[1-[5-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-N-[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide

Drug info:

PubChemData

Smile

CCCC(CC1=C2C3=C(C(=C(C4=C3C5=C6C2=C(C(=C1Br)O)C(=O)C7=C(C(=C(C(=C67)C8=C5C(=C(C(=C8O)Br)O)C4=O)O)Br)O)O)Br)CC(C)OS(=O)(=O)O)OS(=O)(=O)O

DOS

IR

Vibrations