Geometry & MOs

Info

ID:

215447

PubChem CID:

85084746

Reduced:

S2O7N9C47H57 (1)

Stoich.:

A2B7C9D47E57 (1)

Weight, g/mol:

923.678325

ΔHf, kcal/mol:

-249.11

Dipole, Da:

10.01

IP(EA), eV:

 -8.7(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[3-hydroxy-2-(octadecanoylamino)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]pentanoyl]amino]-4-methylpentanoic acid

Drug info:

PubChemData

Smile

CC(=O)NC(CS)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CCCCN)C(=O)NC(CC4=CC5=CC=CC=C5C=C4)C(=O)NC(CS)C(=O)N

DOS

IR

Vibrations