Geometry & MOs

Info

ID:

310445

PubChem CID:

126580458

Reduced:

SN2H28C46 (1)

Stoich.:

AB2C28D46 (1)

Weight, g/mol:

1080.436852

ΔHf, kcal/mol:

338.5

Dipole, Da:

4.53

IP(EA), eV:

 -8.0(-0.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-1-[(2S)-1-[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]-N-[(2S)-5-amino-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C3=CC=CC=C3C4=CC5=C(C=C42)N(C6=C5C7=CC=CC=C7C=C6)C8=CC=C(C=C8)C9=CC=CC1=C9SC2=CC=CC=C12

DOS

IR

Vibrations