Geometry & MOs

Info

ID:

223060

PubChem CID:

85334375

Reduced:

N6O17C55H76 (1)

Stoich.:

A6B17C55D76 (1)

Weight, g/mol:

1093.581482

ΔHf, kcal/mol:

-752.53

Dipole, Da:

7.3

IP(EA), eV:

 -8.66(-1.65)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[6-amino-2-[[2-[2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Drug info:

PubChemData

Smile

CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)CN(C)C(=O)C(CC(C)C)NC(=O)C6CCCN6C(=O)C)O

DOS

IR

Vibrations