Geometry & MOs

Info

ID:

215443

PubChem CID:

85084742

Reduced:

N6O21C37H58 (1)

Stoich.:

A6B21C37D58 (1)

Weight, g/mol:

922.473495

ΔHf, kcal/mol:

-956.95

Dipole, Da:

5.37

IP(EA), eV:

 -9.13(-0.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-amino-3-[[2-[[2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3,3-dimethylbutanoyl]-butylamino]acetyl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC(C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC(=O)N)NC(=O)C(C(C)OC2C(C(C(C(O2)CO)O)O)O)NC(=O)C(C(C)OC3C(C(C(C(O3)CO)O)O)O)N)O

DOS

IR

Vibrations