Geometry & MOs

Info

ID:

145140

PubChem CID:

53469036

Reduced:

O3N4C23H28 (2)

Stoich.:

A3B4C23D28 (2)

Weight, g/mol:

816.432282

ΔHf, kcal/mol:

-181.54

Dipole, Da:

10.78

IP(EA), eV:

 -9.03(-0.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S)-1-[(2R,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

C[C@H]1C[C@H](N(C1)C(=O)[C@H](C(C)C)NC(=O)OC)C2=NC3=C(N2)C=C(C=C3)C4=CC=C(C=C4)C5=CC=C(C=C5)C6=CN=C(N6)[C@@H]7C[C@H](CN7C(=O)[C@H](C(C)C)NC(=O)OC)C

DOS

IR

Vibrations