Geometry & MOs

Info

ID:

320077

PubChem CID:

126658146

Reduced:

FO6N10C51H67 (1)

Stoich.:

AB6C10D51E67 (1)

Weight, g/mol:

849.433759

ΔHf, kcal/mol:

-244.99

Dipole, Da:

7.78

IP(EA), eV:

 -7.78(-0.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[1-[(2S)-2-[6-[(2R,5R)-1-(4-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)N1CCC[C@H]1C2NC3=C(N2)C=C(C=C3)[C@@H]4CC[C@H](N4C5=CC(=C(C=C5)N6CCCCC6)F)C7=CC8=C(C=C7)N=C(N8)[C@@H]9CCCN9C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC

DOS

IR

Vibrations