Geometry & MOs

Info

ID:

215694

PubChem CID:

85085102

Reduced:

O27C57H92 (1)

Stoich.:

A27B57C92 (1)

Weight, g/mol:

1208.658729

ΔHf, kcal/mol:

-1272.3

Dipole, Da:

10.5

IP(EA), eV:

 -9.7(0.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-amino-2-[[2-[[2-[[2-[[5-amino-2-[[1-[2-[2-[[1-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(C)CO)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)O)O)O)OC9C(C(CO9)(CO)O)O)OC1C(C(C(CO1)O)O)O

DOS

IR

Vibrations