Geometry & MOs

Info

ID:

223267

PubChem CID:

85334768

Reduced:

N6O6C21H34 (3)

Stoich.:

A6B6C21D34 (3)

Weight, g/mol:

1399.783036

ΔHf, kcal/mol:

-914.6

Dipole, Da:

15.09

IP(EA), eV:

 -8.76(-0.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[1-[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[4-amino-2-[[6-amino-2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(C)NC(=O)C(CCC(=O)N)N

DOS

IR

Vibrations