Geometry & MOs

Info

ID:

438624

PubChem CID:

135228368

Reduced:

ClSN3O10C39H58 (1)

Stoich.:

ABC3D10E39F58 (1)

Weight, g/mol:

479.202482

ΔHf, kcal/mol:

-447.66

Dipole, Da:

7.63

IP(EA), eV:

 -8.9(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-(1H-indol-3-yl)-2-[(methyldisulfanyl)methylamino]propanamide

Drug info:

PubChemData

Smile

CCC1C([C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H](O1)OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)S)C)\C)OC)(NC(=O)O2)O)(C)C

DOS

IR

Vibrations