Geometry & MOs

Info

ID:

320050

PubChem CID:

126658099

Reduced:

F2O8N9C52H65 (1)

Stoich.:

A2B8C9D52E65 (1)

Weight, g/mol:

937.485045

ΔHf, kcal/mol:

-346.22

Dipole, Da:

5.09

IP(EA), eV:

 -8.98(-0.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1(COC1)COC2=C(C=C(C=C2F)N3[C@H](CC[C@@H]3C4=CC5=C(C=C4)N=C(N5)[C@@H]6CCCN6C(=O)C(C(C)C)NC(=O)OC)C7=CC8=C(C=C7)N=C(N8)[C@@H]9CCCN9C(=O)[C@H](C(C)C)NC(=O)OC)F

DOS

IR

Vibrations