Geometry & MOs

Info

ID:

298865

PubChem CID:

117661974

Reduced:

FO7N8H43C47 (1)

Stoich.:

AB7C8D43E47 (1)

Weight, g/mol:

828.348277

ΔHf, kcal/mol:

-172.21

Dipole, Da:

4.9

IP(EA), eV:

 -8.94(-1.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R)-2-[(2S)-2-[[4-[5-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

Drug info:

PubChemData

Smile

COC(=O)N[C@H](C1=CC=CC=C1)C(=O)N2CCC[C@H]2C3=NC=C(N3)C4=CC5=C(C=C4)OC(=C5)C6=C(C=C(C=C6)C7=CN=C(N7)[C@@H]8CCCN8C(=O)[C@@H](C9=CC=CC=C9)NC(=O)O)F

DOS

IR

Vibrations