Geometry & MOs

Info

ID:

170569

PubChem CID:

75253717

Reduced:

FN2O4C44H49 (1)

Stoich.:

AB2C4D44E49 (1)

Weight, g/mol:

1221.640711

ΔHf, kcal/mol:

-153.47

Dipole, Da:

6.13

IP(EA), eV:

 -8.62(-0.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[1-[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Drug info:

PubChemData

Smile

CC(C)C1=C(C(=C(N1CCC2CC(CC(O2)OC(C)(C)C)OCC3=CC=CC=C3)C4=CC=C(C=C4)F)C5=CC=CC=C5)C(=O)NC6=CC=CC=C6

DOS

IR

Vibrations