Geometry & MOs

Info

ID:

228816

PubChem CID:

87565864

Reduced:

FN2O6C29H34 (2)

Stoich.:

AB2C6D29E34 (2)

Weight, g/mol:

1050.48018

ΔHf, kcal/mol:

-526.79

Dipole, Da:

7.3

IP(EA), eV:

 -9.44(-0.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(Z)-4-[(1S,2R)-1-[[(2R,3R,4R,5R)-6-[[(1S,2R)-2-[(E)-4-[(2S,3S)-2-amino-3-methylpentanoyl]oxybut-2-enoyl]-2,3-dihydro-1H-inden-1-yl]amino]-2,5-bis[fluoro(phenyl)methoxy]-3,4-dihydroxy-6-oxohexanoyl]amino]-2,3-dihydro-1H-inden-2-yl]-4-oxobut-2-enyl] (2S,3S)-2-amino-3-methylpentanoate

Drug info:

PubChemData

Smile

CC[C@@H]([C@H](N)C(=O)OC/C=C\C(=O)[C@H]1[C@@H](C2=CC=CC=C2C1)NC(=O)[C@H](OC(F)C3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H](OC(F)C4=CC=CC=C4)C(=O)N[C@@H]5C6=CC=CC=C6C[C@H]5C(=O)/C=C\COC(=O)[C@@H](N)[C@H](CC)C)C

DOS

IR

Vibrations