Geometry & MOs

Info

ID:

299161

PubChem CID:

117673639

Reduced:

F3O4N6C33H37 (1)

Stoich.:

A3B4C6D33E37 (1)

Weight, g/mol:

1322.631115

ΔHf, kcal/mol:

-217.96

Dipole, Da:

8.96

IP(EA), eV:

 -9.12(-1.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] (2S)-1-[(2R)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)[C@H](C1=NC(=CN1CC2=CC=CC=C2)C3=C(C=CC(=C3)F)F)N(CC[C@@H](CF)N)C(=O)CNC(=O)CN4C(=O)C=CC4=O

DOS

IR

Vibrations