Geometry & MOs

Info

ID:

297110

PubChem CID:

117609230

Reduced:

F3N7O8C45H54 (1)

Stoich.:

A3B7C8D45E54 (1)

Weight, g/mol:

1201.558365

ΔHf, kcal/mol:

-402.61

Dipole, Da:

7.81

IP(EA), eV:

 -9.04(-1.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3R,4R)-3-[[[(R)-[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-(oxan-4-yl)methyl]-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate

Drug info:

PubChemData

Smile

C[C@@H](COC(=O)N1CC(C1)CN2C(=O)C=CC2=O)NC(=O)N(C[C@@H]3CN(C[C@@H]3F)C(=O)OC(C)(C)C)[C@H](C4CCOCC4)C5=NC(=CN5CC6=CC=CC=C6)C7=C(C=CC(=C7)F)F

DOS

IR

Vibrations