Geometry & MOs

Info

ID:

15875

PubChem CID:

454031

Reduced:

N4O9C45H62 (1)

Stoich.:

A4B9C45D62 (1)

Weight, g/mol:

802.45168

ΔHf, kcal/mol:

-368.7

Dipole, Da:

4.84

IP(EA), eV:

 -8.72(-0.04)

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]-1-[4-(2-morpholin-4-ylethoxy)phenyl]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxohexan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)OCCN2CCOCC2)[C@H](C[C@H](CC3=CC=C(C=C3)OCCN4CCOCC4)C(=O)N[C@@H]5[C@@H](CC6=CC=CC=C56)O)O

DOS

IR

Vibrations