Geometry & MOs

Info

ID:

16901

PubChem CID:

479182

Reduced:

N3O4C23H28 (2)

Stoich.:

A3B4C23D28 (2)

Weight, g/mol:

820.415963

ΔHf, kcal/mol:

-276.1

Dipole, Da:

2.68

IP(EA), eV:

 -9.04(-0.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-amino-3-[4-[(2S,4S)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-2-yl]oxycarbonyloxyphenyl]propanoic acid

Drug info:

PubChemData

Smile

CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)OC(=O)OC5=CC=C(C=C5)CC(C(=O)O)N)CC6=CN=CC=C6

DOS

IR

Vibrations