Geometry & MOs

Info

ID:

215471

PubChem CID:

85084787

Reduced:

F2S2N4O9H46C49 (1)

Stoich.:

A2B2C4D9E46F49 (1)

Weight, g/mol:

936.452759

ΔHf, kcal/mol:

-229.28

Dipole, Da:

4.56

IP(EA), eV:

 -8.8(-1.61)

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-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-butylamino]acetyl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC(C)CN(CC1=CC=CC=C1C2=CC=CC=C2)C3CC(N(C3)C(=O)C4=CC=CC=C4C(=O)C5=C(C=C(C=C5)F)F)CNC(=O)C=CC6=CC=C(C=C6)CC7C(=O)NC(=O)S7.[O-]S(=O)(=O)[O-]

DOS

IR

Vibrations