Geometry & MOs

Info

ID:

215529

PubChem CID:

85084870

Reduced:

N4O9C61H70 (1)

Stoich.:

A4B9C61D70 (1)

Weight, g/mol:

1003.527321

ΔHf, kcal/mol:

-224.75

Dipole, Da:

6.01

IP(EA), eV:

 -9.27(-0.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[1-[2-[[2-[[2-[[1-[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

Drug info:

PubChemData

Smile

CCCN1C(C(C(C(C1=O)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)CNC(=O)NCC5C(C(C(C(=O)N5CCC)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8

DOS

IR

Vibrations