Geometry & MOs

Info

ID:

299164

PubChem CID:

117673706

Reduced:

F3O8N9C50H64 (1)

Stoich.:

A3B8C9D50E64 (1)

Weight, g/mol:

1160.531816

ΔHf, kcal/mol:

-451.16

Dipole, Da:

6.61

IP(EA), eV:

 -9.01(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

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)C)[C@@H](C3=NC(=CN3CC4=CC=CC=C4)C5=C(C=CC(=C5)F)F)C(C)(C)C)O

DOS

IR

Vibrations