Geometry & MOs

Info

ID:

224191

PubChem CID:

85339854

Reduced:

O16N17C59H91 (1)

Stoich.:

A16B17C59D91 (1)

Weight, g/mol:

1293.751718

ΔHf, kcal/mol:

-692.99

Dipole, Da:

12.82

IP(EA), eV:

 -9.14(-0.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[6-amino-2-[[5-amino-2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CC2=CN=CN2)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C3CCCN3C(=O)C4CCCN4C(=O)C(CCCN=C(N)N)NC(=O)C5CCCN5C(=O)C(CCC(=O)N)N

DOS

IR

Vibrations