Geometry & MOs

Info

ID:

185706

PubChem CID:

77336001

Reduced:

O6N8C49H54 (1)

Stoich.:

A6B8C49D54 (1)

Weight, g/mol:

840.432282

ΔHf, kcal/mol:

-133.44

Dipole, Da:

6.13

IP(EA), eV:

 -8.39(-0.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[1-[2-[5-[4-[4-[2-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)C(C(=O)N1CCCC1C2=NC=C(N2)C3=CC=C(C=C3)C4=CC5=C(C=C4)C6=C(C=C5)NC(=N6)C7CC(CN7C(=O)C(C8=CC=CC=C8)NC(=O)C9CC9)COC)NC(=O)OC

DOS

IR

Vibrations