Geometry & MOs

Info

ID:

228104

PubChem CID:

87563458

Reduced:

Cl2O4N8C69H88 (1)

Stoich.:

A2B4C8D69E88 (1)

Weight, g/mol:

1162.630559

ΔHf, kcal/mol:

-124.09

Dipole, Da:

5.87

IP(EA), eV:

 -8.38(-1.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-chloro-N-[[(3S,5S)-2-oxo-1-[(2R)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[(3S)-2-oxo-1-(2-phenylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

Drug info:

PubChemData

Smile

CC[C@@H](CN1CC[C@H](N[C@H](C1=O)CCN2CCCCC2)CNC(=O)C3=CC4=C(C=C3)C=C(C=C4)Cl)C5=CC=CC=C5.CCC(CN1CCC(NC(C1=O)C2CCN(CC2)C(C)C)CNC(=O)C3=CC4=C(C=C3)C=C(C=C4)Cl)C5=CC=CC=C5

DOS

IR

Vibrations