Geometry & MOs

Info

ID:

429353

PubChem CID:

135169327

Reduced:

SO5N8C29H36 (1)

Stoich.:

AB5C8D29E36 (1)

Weight, g/mol:

644.219923

ΔHf, kcal/mol:

-141.43

Dipole, Da:

8.95

IP(EA), eV:

 -9.41(-1.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-N-[(2S)-1-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(methanesulfonamido)pentanediamide

Drug info:

PubChemData

Smile

CC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)C2=NC3=CC=CC=C3S2

DOS

IR

Vibrations