Geometry & MOs

Info

ID:

231940

PubChem CID:

87574960

Reduced:

NS4O27C57H83 (1)

Stoich.:

AB4C27D57E83 (1)

Weight, g/mol:

1045.255717

ΔHf, kcal/mol:

-1258.91

Dipole, Da:

5.68

IP(EA), eV:

 -8.78(-0.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[5-[[5-cyano-4-(4-methylfuran-3-yl)-1,3-thiazol-2-yl]amino]-4,4-dimethyl-5-oxopentanoyl] 3-[[5-cyano-4-(4-methylfuran-3-yl)-1,3-thiazol-2-yl]carbamoyl]-1-[4-[[5-cyano-4-(4-methylfuran-3-yl)-1,3-thiazol-2-yl]carbamoyl]cyclohexanecarbonyl]oxycyclohexane-1-carboxylate

Drug info:

PubChemData

Smile

CC(=O)OC[C@H]1[C@H]([C@@H]([C@@H]([C@H](S1)CCCOCC(CN=C=S)(COCCC[C@@H]2[C@@H]([C@H]([C@@H]([C@@H](S2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)COCCC[C@@H]3[C@@H]([C@H]([C@@H]([C@@H](S3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations