Geometry & MOs

Info

ID:

433407

PubChem CID:

135173544

Reduced:

SF3N8O9H43C45 (1)

Stoich.:

AB3C8D9E43F45 (1)

Weight, g/mol:

564.240641

ΔHf, kcal/mol:

-364.48

Dipole, Da:

12.04

IP(EA), eV:

 -8.93(-1.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl (2R)-2-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]acetate

Drug info:

PubChemData

Smile

C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C=C(C=C3)N4CCN(CC4)CCOCCOC5=CC=C(C=C5)C6=CC7=C(NC=C7C(=O)C8=C(C=CC(=C8F)NS(=O)(=O)N9CCC(C9)F)F)N=C6

DOS

IR

Vibrations