Geometry & MOs

Info

ID:

223317

PubChem CID:

85334849

Reduced:

O15N21C80H153 (1)

Stoich.:

A15B21C80D153 (1)

Weight, g/mol:

1653.85084

ΔHf, kcal/mol:

-828.08

Dipole, Da:

7.87

IP(EA), eV:

 -8.76(-0.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[2-[[4-amino-2-[2-[[1-[5-amino-2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-[[6-amino-1-[[6-amino-1-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CCCCCCCC(=O)NC(CCCCN)C(=O)NC(C(C)CC)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C(C)CC)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(C(C)CC)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C(C)CC)C(=O)NC(C)C(=O)N

DOS

IR

Vibrations