Geometry & MOs

Info

ID:

215681

PubChem CID:

85085074

Reduced:

NO8C77H109 (1)

Stoich.:

AB8C77D109 (1)

Weight, g/mol:

1176.516834

ΔHf, kcal/mol:

-396.33

Dipole, Da:

4.34

IP(EA), eV:

 -9.34(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(COC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C(C(CCCCCCCCCCCCCC)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C

DOS

IR

Vibrations