Geometry & MOs

Info

ID:

17101

PubChem CID:

484226

Reduced:

N2O3C20H26 (2)

Stoich.:

A2B3C20D26 (2)

Weight, g/mol:

684.388685

ΔHf, kcal/mol:

-252.53

Dipole, Da:

6.61

IP(EA), eV:

 -9.25(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3aS,7aS)-N-tert-butyl-1-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-4-phenylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)N2[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)O)NC(=O)COC4=CC=CC5=CC=CC=C54

DOS

IR

Vibrations