Geometry & MOs

Info

ID:

223182

PubChem CID:

85334648

Reduced:

O16N17C58H91 (1)

Stoich.:

A16B17C58D91 (1)

Weight, g/mol:

1281.708991

ΔHf, kcal/mol:

-666.64

Dipole, Da:

6.98

IP(EA), eV:

 -8.94(-0.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-amino-2-[[2-[[2-[[2-[[2-[[2-amino-6-[(N,N'-dihexylcarbamimidoyl)amino]hexanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[1-[[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexanamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CCCCN)C(=O)O)NC(=O)CNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)N

DOS

IR

Vibrations