Geometry & MOs

Info

ID:

169033

PubChem CID:

75057619

Reduced:

SCl3O3N4H17C21 (1)

Stoich.:

AB3C3D4E17F21 (1)

Weight, g/mol:

1280.550224

ΔHf, kcal/mol:

-49.09

Dipole, Da:

7.61

IP(EA), eV:

 -9.08(-1.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[1-[2-[[4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid

Drug info:

PubChemData

Smile

CC1=C(C(=C(N1)C(=O)NC2C3C2CN(C3)C4=NC(=C(S4)C(=O)O)C5=CC=CC=C5Cl)Cl)Cl

DOS

IR

Vibrations