Geometry & MOs

Info

ID:

16770

PubChem CID:

476623

Reduced:

F2N6O9C46H56 (1)

Stoich.:

A2B6C9D46E56 (1)

Weight, g/mol:

874.407684

ΔHf, kcal/mol:

-449.26

Dipole, Da:

8.74

IP(EA), eV:

 -8.89(-0.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3,3-difluoro-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate

Drug info:

PubChemData

Smile

C[C@H](C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC)C(C2=CC=CC=C2)(F)F)NC(=O)[C@H](C)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35

DOS

IR

Vibrations