Geometry & MOs

Info

ID:

436259

PubChem CID:

135195927

Reduced:

O4H16C19 (3)

Stoich.:

A4B16C19 (3)

Weight, g/mol:

748.33533

ΔHf, kcal/mol:

-342.69

Dipole, Da:

5.18

IP(EA), eV:

 -8.43(-1.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (E,3S)-3-[[(2R)-1-[(2S)-2-cyclopropyl-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoate

Drug info:

PubChemData

Smile

CCC(=O)OC1=C2C=CC=C(C2=C(C3=CC=CC=C31)OC(=O)CC)C(=O)OC4=CC=C(C=C4)C(C)(C)C5=CC=C(C=C5)OC(=O)C6=CC=CC7=C(C8=CC=CC=C8C(=C76)OC(=O)CC)OC(=O)CC

DOS

IR

Vibrations