Geometry & MOs

Info

ID:

227858

PubChem CID:

87562731

Reduced:

O2N6C37H42 (1)

Stoich.:

A2B6C37D42 (1)

Weight, g/mol:

1228.56256

ΔHf, kcal/mol:

14.06

Dipole, Da:

5.74

IP(EA), eV:

 -9.11(-0.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-4-methyl-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromonaphthalene-2-carboxamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide

Drug info:

PubChemData

Smile

CCC([C@H]1C(=O)N(CC[C@H](N1)CNC(=O)C2=CC=C(C=C2)C3=CC=CC=C3)CC(C4=CC=CC=C4)C5=CC=CC=C5)N=C(N)N

DOS

IR

Vibrations