Geometry & MOs

Info

ID:

418653

PubChem CID:

135106504

Reduced:

O7N10C37H52 (1)

Stoich.:

A7B10C37D52 (1)

Weight, g/mol:

621.352634

ΔHf, kcal/mol:

-239.97

Dipole, Da:

6.23

IP(EA), eV:

 -8.3(0.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-11-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2C[C@@H](C[C@H]2C(=O)NCCCC[C@@H](C(=O)N1)NC(=O)CCCN3C=NC=N3)O)CC(C)C)CC4=CNC5=CC=CC=C54

DOS

IR

Vibrations