Geometry & MOs

Info

ID:

299162

PubChem CID:

117673640

Reduced:

F3N12O13C67H85 (1)

Stoich.:

A3B12C13D67E85 (1)

Weight, g/mol:

1099.546657

ΔHf, kcal/mol:

-619.06

Dipole, Da:

15.97

IP(EA), eV:

 -8.67(-1.78)

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 N-[(2R)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(methylcarbamoyl)amino]-1-fluorobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

C[C@H](C(=O)N1CCC[C@H]1C(=O)O[C@@H](C)C(=O)N(C[C@@H]2CNC[C@@H]2F)[C@H](C3CCOCC3)C4=NC(=CN4CC5=CC=CC=C5)C6=C(C=CC(=C6)F)F)NC(=O)OCC7=CC=C(C=C7)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN8C(=O)C=CC8=O

DOS

IR

Vibrations