Geometry & MOs

Info

ID:

215660

PubChem CID:

85085043

Reduced:

O25C54H92 (1)

Stoich.:

A25B54C92 (1)

Weight, g/mol:

1140.640377

ΔHf, kcal/mol:

-1210.31

Dipole, Da:

6.15

IP(EA), eV:

 -9.66(0.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]-cyclohexylamino]acetic acid

Drug info:

PubChemData

Smile

CC(COC1C(C(C(C(O1)CO)O)O)O)C2CCC3(CCC4(C(C3O)CCC5C4(CCC6C5(CCC(C6(C)COC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)CO2

DOS

IR

Vibrations