Geometry & MOs

Info

ID:

2136

PubChem CID:

5956

Reduced:

S2O11N13C46H65 (1)

Stoich.:

A2B11C13D46E65 (1)

Weight, g/mol:

1039.436792

ΔHf, kcal/mol:

-467.73

Dipole, Da:

1.4

IP(EA), eV:

 -9.19(-1.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13,16-dibenzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=CC=C4)N)C(=O)NC(CCCCN)C(=O)NCC(=O)N

DOS

IR

Vibrations