Geometry & MOs

Info

ID:

17647

PubChem CID:

509664

Reduced:

S2N5O5C32H39 (1)

Stoich.:

A2B5C5D32E39 (1)

Weight, g/mol:

637.239262

ΔHf, kcal/mol:

-154.59

Dipole, Da:

8.51

IP(EA), eV:

 -8.6(-1.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(2S,3R)-4-[[2-[acetyl(methyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-amino-2-methylbenzamide

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1N)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)N(C)C(=O)C)O

DOS

IR

Vibrations