Geometry & MOs

Info

ID:

298841

PubChem CID:

117661620

Reduced:

S4O35N39C135H207 (1)

Stoich.:

A4B35C39D135E207 (1)

Weight, g/mol:

389.173942

ΔHf, kcal/mol:

-1483.32

Dipole, Da:

14.66

IP(EA), eV:

 -8.15(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-cyano-N-[2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide

Drug info:

PubChemData

Smile

C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)C(=O)[C@H](CS)NC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NN[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N6CCC[C@H]6C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)NC(C)C(=O)N7CCC[C@H]7C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)NC(C)C(=O)NCC(=O)C(=O)[C@H](CS)NC)O

DOS

IR

Vibrations