Geometry & MOs

Info

ID:

146530

PubChem CID:

53701045

Reduced:

N6O6C41H56 (1)

Stoich.:

A6B6C41D56 (1)

Weight, g/mol:

492.262422

ΔHf, kcal/mol:

-180.73

Dipole, Da:

8.34

IP(EA), eV:

 -7.0(-0.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl N-[(2S)-1-[[(1R,2S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate

Drug info:

PubChemData

Smile

CC(C)C[C@](C1C2=C(C=CC(=C2)C#N)NC1=O)(C(=O)N[C@@H](CC3CCCCC3)[C@H](CC(=O)NCC(C)C)O)N(C(=O)C)C(=O)[C@H](CC4=CC=CC=C4)N

DOS

IR

Vibrations