Geometry & MOs

Info

ID:

45247

PubChem CID:

10510083

Reduced:

Br2S2O5N6H34C43 (1)

Stoich.:

A2B2C5D6E34F43 (1)

Weight, g/mol:

942.538551

ΔHf, kcal/mol:

27.81

Dipole, Da:

6.58

IP(EA), eV:

 -8.44(-1.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S,3R)-3-[(2S)-3-(4-methoxyphenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]oxy-2-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoyl]amino]-5-methylheptanoic acid

Drug info:

PubChemData

Smile

C1C(NN=C1C2=CC=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)C(=O)C4=CC(=CC=C4)S(=O)(=O)NC5=CC=C(C=C5)C6=NNC(C6)C7=CC(=CC=C7)Br)C8=CC(=CC=C8)Br

DOS

IR

Vibrations