Geometry & MOs

Info

ID:

322787

PubChem CID:

126671126

Reduced:

O3N7C38H51 (1)

Stoich.:

A3B7C38D51 (1)

Weight, g/mol:

639.389688

ΔHf, kcal/mol:

2.02

Dipole, Da:

4.26

IP(EA), eV:

 -8.78(-0.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S)-1-[(2S)-2-[N'-[2-(4-tert-butylphenyl)-3-methyl-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]hept-1-en-4,6-diyn-3-yl]carbamimidoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

C/C=C(/C1=CC(=CC=C1)C(C)(C)C)\C(C)(C#CC#CC2=CN=C(N2)[C@@H]3CCCN3)N=C([C@@H]4CCCN4C(=O)[C@H](C(C)C)NC(=O)OC)N

DOS

IR

Vibrations