Geometry & MOs

Info

ID:

170385

PubChem CID:

75225392

Reduced:

O5N6C19H33 (2)

Stoich.:

A5B6C19D33 (2)

Weight, g/mol:

850.502486

ΔHf, kcal/mol:

-493.08

Dipole, Da:

10.98

IP(EA), eV:

 -9.1(-0.19)

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]-3,3-dimethylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations