Geometry & MOs

Info

ID:

320070

PubChem CID:

126658132

Reduced:

F4O8N10C55H66 (1)

Stoich.:

A4B8C10D55E66 (1)

Weight, g/mol:

939.500695

ΔHf, kcal/mol:

-449.36

Dipole, Da:

3.73

IP(EA), eV:

 -8.54(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-phenoxyphenyl)pyrrolidin-2-yl]-6-methyl-1,7-dihydrobenzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

COC(=O)N[C@@H](C1CCOCC1)C(=O)N2CCC[C@H]2C3=NC4=C(N3)C=C(C(=C4)F)[C@H]5CC[C@@H](N5C6=CC(=C(C(=C6)F)N7CCCCC7)F)C8=CC9=C(C=C8F)N=C(N9)[C@@H]1CCCN1C(=O)C(C1CCOCC1)NC(=O)OC

DOS

IR

Vibrations