Geometry & MOs

Info

ID:

224196

PubChem CID:

85339913

Reduced:

O17N21C57H99 (1)

Stoich.:

A17B21C57D99 (1)

Weight, g/mol:

1377.744508

ΔHf, kcal/mol:

-783.78

Dipole, Da:

11.36

IP(EA), eV:

 -9.02(-0.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-[[2-[[2-[[2-[[1-[4-amino-2-[[2-[[1-[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

Drug info:

PubChemData

Smile

CC(C(C(=O)N1CCCC1C(=O)N2CCCC2C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CO)NC(=O)C(CC3=CN=CN3)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)CN)O

DOS

IR

Vibrations