Geometry & MOs

Info

ID:

300567

PubChem CID:

121360547

Reduced:

SO7N8C43H64 (1)

Stoich.:

AB7C8D43E64 (1)

Weight, g/mol:

620.315618

ΔHf, kcal/mol:

-327.64

Dipole, Da:

7.85

IP(EA), eV:

 -8.66(-0.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R,6S,9S,12S)-6-(3-amino-3-oxopropyl)-N-tert-butyl-3-[(3-fluorophenyl)sulfanylmethyl]-9-(2-methylpropyl)-5,8,11-trioxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2-carboxamide

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@H](N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)CC3=CC=C(C=C3)O)C(=O)NC(C)(C)C)CSC4=CC=CC=C4)CCCCN)CC(C)C

DOS

IR

Vibrations