Geometry & MOs

Info

ID:

320119

PubChem CID:

126658326

Reduced:

F2O6N10C55H68 (1)

Stoich.:

A2B6C10D55E68 (1)

Weight, g/mol:

933.491274

ΔHf, kcal/mol:

-271.56

Dipole, Da:

5.67

IP(EA), eV:

 -8.2(-0.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[1-[(2S)-2-[6-[(2R,5R)-1-(4-cyclopentyloxy-3-fluorophenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1[C@@H](C2CCC1C2)C3=NC4=C(N3)C=C(C=C4)[C@H]5CC[C@@H](N5C6=CC(=C(C(=C6)F)N7CCCCC7)F)C8=CC9=C(C=C8)N=C(N9)[C@@H]1C2CCC(C2)N1C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC

DOS

IR

Vibrations