Geometry & MOs

Info

ID:

181311

PubChem CID:

76729771

Reduced:

ClSN4O5C42H45 (1)

Stoich.:

ABC4D5E42F45 (1)

Weight, g/mol:

808.290878

ΔHf, kcal/mol:

-111.83

Dipole, Da:

5.05

IP(EA), eV:

 -9.15(-1.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[5-(1,3-benzoxazole-2-carbonyl)-7-[4-[(4-chlorophenyl)methoxy]-1-[2-[4-(ethylsulfamoyl)phenyl]acetyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate

Drug info:

PubChemData

Smile

CC1=C(N=C(S1)C2CCCCC2)CC(=O)N3CC(CC3C(=O)CC(CC4=CC(=CC=C4)CN)C(=O)C5=NC6=CC=CC=C6O5)OCC7=CC=C(C=C7)Cl

DOS

IR

Vibrations