Geometry & MOs

Info

ID:

176237

PubChem CID:

76015585

Reduced:

ClSO3C26H41 (1)

Stoich.:

ABC3D26E41 (1)

Weight, g/mol:

858.401787

ΔHf, kcal/mol:

-199.53

Dipole, Da:

6.04

IP(EA), eV:

 -9.83(-1.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-amino-4-[2-[[1-[[5-amino-1-[[1-[[1-[[1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CCCCCC1(CCCCC1)CCC2C(CC(C2CCCC3=CC=C(S3)C(=O)O)Cl)O

DOS

IR

Vibrations