Geometry & MOs

Info

ID:

189827

PubChem CID:

77910315

Reduced:

NO2C15H29 (4)

Stoich.:

AB2C15D29 (4)

Weight, g/mol:

1669.79632

ΔHf, kcal/mol:

-548.73

Dipole, Da:

8.34

IP(EA), eV:

 -9.92(0.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[6-[[2-[[2-[[2-(2-acetamidopropanoylamino)-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carbonyl]amino]-4-[2-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CN2C=C(N=N2)CCCCCCCC)O)O)O)C(C(CCCCCCCCCCCCCC)O)O

DOS

IR

Vibrations