Geometry & MOs

Info

ID:

223130

PubChem CID:

85334553

Reduced:

FS2O11N12C58H75 (1)

Stoich.:

AB2C11D12E58F75 (1)

Weight, g/mol:

1200.664878

ΔHf, kcal/mol:

-432.48

Dipole, Da:

16.3

IP(EA), eV:

 -8.7(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[1-[2-[[1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoic acid

Drug info:

PubChemData

Smile

CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)NCCCCCCC(=O)NC5CN6C5SCC(=C6C(=O)O)CSCCNC(=O)CCC(C(=O)O)NC(=O)C7=CC=C(C=C7)N(C)CC8=CN=C9C(=N8)C(=NC(=N9)N)N)O)C)O)F)C

DOS

IR

Vibrations