Geometry & MOs

Info

ID:

223181

PubChem CID:

85334647

Reduced:

O11N17C63H109 (1)

Stoich.:

A11B17C63D109 (1)

Weight, g/mol:

1281.68297

ΔHf, kcal/mol:

-530.8

Dipole, Da:

6.18

IP(EA), eV:

 -9.39(-0.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-amino-2-[[4-amino-2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCNCC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CN=CN1)C(=O)NC(CO)C(=O)NC(CCCCNC(=O)C2=CC=CC=C2)C(=O)O

DOS

IR

Vibrations