Geometry & MOs

Info

ID:

175878

PubChem CID:

75964839

Reduced:

O3N4C27H36 (1)

Stoich.:

A3B4C27D36 (1)

Weight, g/mol:

1225.77983

ΔHf, kcal/mol:

-118.12

Dipole, Da:

2.78

IP(EA), eV:

 -8.76(-0.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[2-[[4-hydroxy-1-[4-methyl-2-[[4-methyl-2-[[2-[2-(octanoylamino)propanoylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]-methylamino]-4,4-dimethylpentanoyl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC1CC(C2=C(N1C(=O)C)C=CC(=C2)C3=CN=C(C=C3)CN4CCCCC4)NC(=O)OC(C)C

DOS

IR

Vibrations