Geometry & MOs

Info

ID:

415473

PubChem CID:

135088468

Reduced:

O7N8C39H50 (1)

Stoich.:

A7B8C39D50 (1)

Weight, g/mol:

509.263819

ΔHf, kcal/mol:

-260.81

Dipole, Da:

5.57

IP(EA), eV:

 -9.47(-1.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-11-(pyridine-3-carbonyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione

Drug info:

PubChemData

Smile

CC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)NCCCC[C@@H](C(=O)N1)NC(=O)C3=CC4=NC(=C(N=C4C=C3)C)C)CC5=CC=CC=C5)[C@@H](C)O

DOS

IR

Vibrations