Geometry & MOs

Info

ID:

299165

PubChem CID:

117673718

Reduced:

F4N10O11C58H72 (1)

Stoich.:

A4B10C11D58E72 (1)

Weight, g/mol:

1123.566644

ΔHf, kcal/mol:

-605.11

Dipole, Da:

9.18

IP(EA), eV:

 -8.57(-1.92)

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-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(morpholine-4-carbonyl)amino]propyl]carbamate

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N(C[C@@H]1CN(C[C@@H]1F)C(=O)OCC2=CC=C(C=C2)NC(=O)[C@@H](CCCNC(=O)N)NC(=O)[C@@H](C(C)C)NC(=O)CCCCCN3C(=O)C=CC3=O)[C@@H](C4=NC(=CN4CC5=CC(=CC=C5)F)C6=C(C=CC(=C6)F)F)C(C)(C)OC)O

DOS

IR

Vibrations