Geometry & MOs

Info

ID:

215548

PubChem CID:

85084892

Reduced:

O9N14C50H80 (1)

Stoich.:

A9B14C50D80 (1)

Weight, g/mol:

1021.475011

ΔHf, kcal/mol:

-344.65

Dipole, Da:

10.38

IP(EA), eV:

 -8.56(-0.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[[6-amino-1-[[3-carboxy-1-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)CO)CCCCN)CCCCN)CCCCN)CC2=CN=CN2)CC3=CNC4=CC=CC=C43

DOS

IR

Vibrations