Geometry & MOs

Info

ID:

45260

PubChem CID:

10510261

Reduced:

FS2N7O7C47H47 (1)

Stoich.:

AB2C7D7E47F47 (1)

Weight, g/mol:

1046.18958

ΔHf, kcal/mol:

-37.48

Dipole, Da:

3.96

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.759168

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]amino]propanoyl]amino]-3,4-dihydro-1H-naphthalene-2-carbonyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

C[N+]1(CCC(O1)/C=C/C2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OCCF)/C4=NSC(=N4)NC(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)SC2)C(=O)OCC8=CC=C(C=C8)OC)C

DOS

IR

Vibrations