Geometry & MOs

Info

ID:

80821

PubChem CID:

49846253

Reduced:

OS2N4C19H20 (1)

Stoich.:

AB2C4D19E20 (1)

Weight, g/mol:

887.422919

ΔHf, kcal/mol:

39.23

Dipole, Da:

9.98

IP(EA), eV:

 -8.43(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5S)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CSC(=S)N(C)CC2=CC3=C(C=C2)NC(=NC3=O)N

DOS

IR

Vibrations