Geometry & MOs

Info

ID:

17483

PubChem CID:

500808

Reduced:

N5O6C40H41 (1)

Stoich.:

A5B6C40D41 (1)

Weight, g/mol:

687.305684

ΔHf, kcal/mol:

-112.48

Dipole, Da:

7.32

IP(EA), eV:

 -8.94(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R)-1-[[(2S,4R)-1-[(2S)-2-[4-(cyanomethyl)anilino]-3-methylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(C[C@@H]2C=C)C(=O)O)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5)NC6=CC=C(C=C6)CC#N

DOS

IR

Vibrations