Geometry & MOs

Info

ID:

298806

PubChem CID:

117657360

Reduced:

SN2O3C28H43 (1)

Stoich.:

AB2C3D28E43 (1)

Weight, g/mol:

824.364596

ΔHf, kcal/mol:

-120.7

Dipole, Da:

1.44

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.428590

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(1R)-2-[(2S)-2-[5-[7-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

Drug info:

PubChemData

Smile

CCCCCCN(CCCCCC)C1=CC=C(C=C1)C=CC2=CC=CC=[N+]2CCCS(=O)(=O)O

DOS

IR

Vibrations