Geometry & MOs

Info

ID:

170383

PubChem CID:

75225390

Reduced:

O3N4C12H20 (3)

Stoich.:

A3B4C12D20 (3)

Weight, g/mol:

850.502486

ΔHf, kcal/mol:

-431.52

Dipole, Da:

9.38

IP(EA), eV:

 -9.32(-0.33)

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]-4-methylpentanoyl]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)CNC(=O)C(CC(C)C)NC(=O)C(CC1=CN=CN1)NC(=O)C2CCCN2C(=O)C

DOS

IR

Vibrations