Geometry & MOs

Info

ID:

223084

PubChem CID:

85334491

Reduced:

N6O19C57H80 (1)

Stoich.:

A6B19C57D80 (1)

Weight, g/mol:

1152.582862

ΔHf, kcal/mol:

-829.92

Dipole, Da:

9.57

IP(EA), eV:

 -8.83(-1.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[1-[2-[[2-[[2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

Drug info:

PubChemData

Smile

CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C6CCCN6C(=O)COCCOC)O

DOS

IR

Vibrations