Geometry & MOs

Info

ID:

150531

PubChem CID:

53790224

Reduced:

Br2S2O10N12H30C43 (1)

Stoich.:

A2B2C10D12E30F43 (1)

Weight, g/mol:

722.407707

ΔHf, kcal/mol:

7.73

Dipole, Da:

6.96

IP(EA), eV:

 -8.58(-2.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[acetyl-[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methyl-2-(5-sulfanyl-2,3-dihydro-1-benzofuran-3-yl)pentanamide

Drug info:

PubChemData

Smile

CC1=CC2=C(C(=C1OS(=O)(=O)C3=C(C(=O)C(=O)C4=C3C(=CC=C4)N=[N+]=[N-])N=[N+]=[N-])Br)C5(CC2(C)C)CC(C6=C5C(=C(C(=C6)C)OS(=O)(=O)C7=C(C(=O)C(=O)C8=C7C(=CC=C8)N=[N+]=[N-])N=[N+]=[N-])Br)(C)C

DOS

IR

Vibrations