Geometry & MOs

Info

ID:

223106

PubChem CID:

85334517

Reduced:

N13O17C52H91 (1)

Stoich.:

A13B17C52D91 (1)

Weight, g/mol:

1169.659064

ΔHf, kcal/mol:

-854.23

Dipole, Da:

16.86

IP(EA), eV:

 -9.12(-0.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[6-amino-2-[[4-amino-2-[[2-[[2-[[4-amino-2-[[1-[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)N

DOS

IR

Vibrations