Geometry & MOs

Info

ID:

222966

PubChem CID:

85333545

Reduced:

Cl2S3O4N7H20C23 (1)

Stoich.:

A2B3C4D7E20F23 (1)

Weight, g/mol:

747.362547

ΔHf, kcal/mol:

4.45

Dipole, Da:

7.15

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.984437

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

Drug info:

PubChemData

Smile

CN1C=N[N+]2=C1C=CN=C2SCC=CC3=C(N4C(C(C4=O)NC(=O)CSC5=CC(=NC(=C5)Cl)Cl)SC3)C(=O)O

DOS

IR

Vibrations