Geometry & MOs

Info

ID:

128176

PubChem CID:

51033591

Reduced:

ON4H11C12 (2)

Stoich.:

AB4C11D12 (2)

Weight, g/mol:

994.442983

ΔHf, kcal/mol:

79.84

Dipole, Da:

2.02

IP(EA), eV:

 -8.93(-1.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid

Drug info:

PubChemData

Smile

CN1C(=C(C=N1)C(=O)N2CCNCC2)C(=O)NC3=CC4=NC(=CN4C=C3C#N)C5=CC=CC=C5

DOS

IR

Vibrations