Geometry & MOs

Info

ID:

145139

PubChem CID:

53468779

Reduced:

NO2C31H47 (2)

Stoich.:

AB2C31D47 (2)

Weight, g/mol:

816.432282

ΔHf, kcal/mol:

-212.71

Dipole, Da:

3.98

IP(EA), eV:

 -8.93(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(=CCC/C(=C/CC/C(=C/CC/C=C(\C)/CC/C=C(\C)/CCC(=O)NC1=CC(=CC(=C1)C(=O)OC)NC(=O)CC/C(=C/CC/C(=C/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)/C)/C)C

DOS

IR

Vibrations