Geometry & MOs

Info

ID:

17484

PubChem CID:

500843

Reduced:

SN4O7C39H48 (1)

Stoich.:

AB4C7D39E48 (1)

Weight, g/mol:

716.324371

ΔHf, kcal/mol:

-242.03

Dipole, Da:

6.46

IP(EA), eV:

 -8.96(-0.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)sulfanylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(C[C@@H]2C=C)C(=O)O)SC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5)N(C)C(=O)OC(C)(C)C

DOS

IR

Vibrations