Geometry & MOs

Info

ID:

300566

PubChem CID:

121360546

Reduced:

SN5O6C33H43 (1)

Stoich.:

AB5C6D33E43 (1)

Weight, g/mol:

836.461868

ΔHf, kcal/mol:

-250.14

Dipole, Da:

9.28

IP(EA), eV:

 -8.51(-0.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R,6S,9R,12R,15S,18S)-6-(4-aminobutyl)-N-tert-butyl-15-[(4-hydroxyphenyl)methyl]-12-methyl-9-(2-methylpropyl)-5,8,11,14,17-pentaoxo-3-(phenylsulfanylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide

Drug info:

PubChemData

Smile

CC(C)(C)NC(=O)[C@H]1[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]2N1CCC2)CC3=CC=CC=C3)CCC(=O)O)CSC4=CC=CC=C4

DOS

IR

Vibrations