Geometry & MOs

Info

ID:

215575

PubChem CID:

85084925

Reduced:

N6O9C22H31 (2)

Stoich.:

A6B9C22D31 (2)

Weight, g/mol:

1047.571294

ΔHf, kcal/mol:

-750.38

Dipole, Da:

14.97

IP(EA), eV:

 -9.57(-1.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

C1=CC=NC(=C1)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(CCC(C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C2=CC=CC=N2)C(=O)NC(CCCCN)C(=O)O

DOS

IR

Vibrations