Geometry & MOs

Info

ID:

162473

PubChem CID:

57394772

Reduced:

S2N3O12C19H29 (1)

Stoich.:

A2B3C12D19E29 (1)

Weight, g/mol:

890.360199

ΔHf, kcal/mol:

-498.29

Dipole, Da:

5.27

IP(EA), eV:

 -9.44(-1.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-[(4-fluorophenyl)methyl]phosphinic acid

Drug info:

PubChemData

Smile

C1=CC(=CC=C1NC(=S)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)S(=O)(=O)N

DOS

IR

Vibrations