Geometry & MOs

Info

ID:

433416

PubChem CID:

135173553

Reduced:

S2F3O6N11C55H62 (1)

Stoich.:

A2B3C6D11E55F62 (1)

Weight, g/mol:

440.282112

ΔHf, kcal/mol:

-230.45

Dipole, Da:

6.78

IP(EA), eV:

 -8.38(-0.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(Z)-3-[1-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]hept-5-en-2-yl]methanimidothioate

Drug info:

PubChemData

Smile

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)(C)C)NC(=O)CN4CC(C4)N5CCN(CC5)C6=CC=C(C=C6)C7=CC8=C(NC=C8C(=O)C9=C(C=CC(=C9F)NS(=O)(=O)N1CC[C@H](C1)F)F)N=C7

DOS

IR

Vibrations