Geometry & MOs

Info

ID:

170386

PubChem CID:

75225393

Reduced:

O5N6C19H33 (2)

Stoich.:

A5B6C19D33 (2)

Weight, g/mol:

836.486836

ΔHf, kcal/mol:

-503.43

Dipole, Da:

9.01

IP(EA), eV:

 -9.62(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-hydroxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C(C)(C)C)NC(=O)C(CC1=CN=CN1)NC(=O)C(CO)NC(=O)C

DOS

IR

Vibrations