Geometry & MOs

Info

ID:

223039

PubChem CID:

85334131

Reduced:

NF2O15H53C54 (1)

Stoich.:

AB2C15D53E54 (1)

Weight, g/mol:

994.436458

ΔHf, kcal/mol:

-574.66

Dipole, Da:

7.23

IP(EA), eV:

 -9.72(-1.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-amino-5-[[1-[[6-amino-1-[[1-[[3-carboxy-1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)OC(=O)C7=C(C(=CC=C7)F)F)O)OC(=O)C8=CC=CC=C8)(CO4)OC(=O)C)O)C)OC(=O)C

DOS

IR

Vibrations