Geometry & MOs

Info

ID:

320072

PubChem CID:

126658134

Reduced:

O7N9C52H61 (1)

Stoich.:

A7B9C52D61 (1)

Weight, g/mol:

564.251875

ΔHf, kcal/mol:

-192.46

Dipole, Da:

4.88

IP(EA), eV:

 -8.2(-0.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC3=C(N2)C=C(C=C3)[C@H]4CC[C@@H](N4C5=CC=C(C=C5)OC6=CC=CC=C6)C7=CC8=C(C=C7)N=C(N8)[C@@H]9CCCN9C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC

DOS

IR

Vibrations