Geometry & MOs

Info

ID:

228200

PubChem CID:

87563650

Reduced:

FO4N11C64H82 (1)

Stoich.:

AB4C11D64E82 (1)

Weight, g/mol:

1087.653528

ΔHf, kcal/mol:

-104.71

Dipole, Da:

3.98

IP(EA), eV:

 -9.03(-0.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[[(3S,5S)-3-(3-aminopropyl)-2-oxo-1-[(1-phenylcyclohexyl)methyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;(2S)-2-[(3S,5R)-3-[3-(diaminomethylideneamino)propyl]-5-[[(4-fluorophenyl)methylamino]methyl]-2-oxo-1,4-diazepan-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide

Drug info:

PubChemData

Smile

CCC([C@H]1C(=O)N(CC[C@@H](N1)CNCC2=CC=C(C=C2)F)[C@@H](CC3=CC4=CC=CC=C4C=C3)C(=O)NC)N=C(N)N.C1CCC(CC1)(CN2CC[C@H](N[C@H](C2=O)CCCN)CNC(=O)C3=CC4=CC=CC=C4C=C3)C5=CC=CC=C5

DOS

IR

Vibrations