Geometry & MOs

Info

ID:

168433

PubChem CID:

74966645

Reduced:

PN3O8C31H36 (1)

Stoich.:

AB3C8D31E36 (1)

Weight, g/mol:

1004.424831

ΔHf, kcal/mol:

-360.81

Dipole, Da:

8.59

IP(EA), eV:

 -9.66(-0.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

10-(4-aminobutyl)-19-[(2-amino-3-phenylpropanoyl)amino]-16-benzyl-N-(1,3-dihydroxybutan-2-yl)-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclononadecane-4-carboxamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CC(CP(=O)(C(CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)O)C(=O)NC(CCC(=O)N)C(=O)O

DOS

IR

Vibrations