Geometry & MOs

Info

ID:

223151

PubChem CID:

85334601

Reduced:

SN12O20C53H82 (1)

Stoich.:

AB12C20D53E82 (1)

Weight, g/mol:

1242.566937

ΔHf, kcal/mol:

-979.49

Dipole, Da:

3.52

IP(EA), eV:

 -9.33(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[2-[[2-[[1-[1-[1-[4-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CS)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)N

DOS

IR

Vibrations