Geometry & MOs

Info

ID:

322809

PubChem CID:

126671219

Reduced:

ClS2O8N9C57H68 (1)

Stoich.:

AB2C8D9E57F68 (1)

Weight, g/mol:

514.351906

ΔHf, kcal/mol:

-213.54

Dipole, Da:

7.74

IP(EA), eV:

 -8.2(-1.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (3S,4S)-3-[(3-ethyl-4-methylphenyl)methoxy]-4-[[(E)-2-[N'-(3-methylbutan-2-yl)carbamimidoyl]but-2-enoyl]amino]pyrrolidine-1-carboxylate

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C(C)C)CC(=O)NC4=CC=C(C=C4)OCCCOCCCOCC(=O)N[C@H](C(=O)N5C[C@@H](C[C@H]5C(=O)NCC6=CC=C(C=C6)C7=C(N=CS7)C)O)C(C)(C)C)C8=CC=C(C=C8)Cl)C

DOS

IR

Vibrations