Geometry & MOs

Info

ID:

85112

PubChem CID:

49871849

Reduced:

PN8O10C40H63 (1)

Stoich.:

AB8C10D40E63 (1)

Weight, g/mol:

684.344254

ΔHf, kcal/mol:

-517.31

Dipole, Da:

7.54

IP(EA), eV:

 -8.8(-0.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-1-acetyl-N-[(2S)-1-[[(2S)-1-[[(2S)-3-hydroxy-1-oxo-1-[2-[(E)-2,3,4,5-tetrahydroxypentylideneamino]oxyethylamino]propan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

C[C@H]([C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)C)OP(=O)(O)OCCCCCCCCC3=CC=CC=C3

DOS

IR

Vibrations