Geometry & MOs

Info

ID:

15866

PubChem CID:

453900

Reduced:

SN3O5C40H53 (1)

Stoich.:

AB3C5D40E53 (1)

Weight, g/mol:

687.370593

ΔHf, kcal/mol:

-219.67

Dipole, Da:

3.32

IP(EA), eV:

 -8.61(0.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[(2S,3S,5S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenyl-5-[[4-(3-thiomorpholin-4-ylpropyl)phenyl]methyl]hexan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC2=CC=C(C=C2)CCCN3CCSCC3)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O

DOS

IR

Vibrations