Geometry & MOs

Info

ID:

231082

PubChem CID:

87572593

Reduced:

NSO3C15H19 (1)

Stoich.:

ABC3D15E19 (1)

Weight, g/mol:

933.51126

ΔHf, kcal/mol:

-77.21

Dipole, Da:

8.49

IP(EA), eV:

 -8.87(-0.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S)-1-[(2S,4S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S,4S)-4-methoxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

Drug info:

PubChemData

Smile

CCC1=CC=[N+](C=C1)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

DOS

IR

Vibrations