Geometry & MOs

Info

ID:

215574

PubChem CID:

85084923

Reduced:

O11N15C49H71 (1)

Stoich.:

A11B15C49D71 (1)

Weight, g/mol:

1046.430503

ΔHf, kcal/mol:

-444.83

Dipole, Da:

7.87

IP(EA), eV:

 -9.48(-0.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-amino-2-[[6-[(5-amino-1-carboxypentyl)amino]-2,5-bis[[3-carboxy-2-[[3-hydroxy-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoyl]amino]-6-oxohexanoyl]amino]hexanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)N)C(=O)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)C=CC(=O)O

DOS

IR

Vibrations