Geometry & MOs

Info

ID:

47479

PubChem CID:

10533197

Reduced:

O13C41H66 (1)

Stoich.:

A13B41C66 (1)

Weight, g/mol:

774.408941

ΔHf, kcal/mol:

-659.8

Dipole, Da:

6.93

IP(EA), eV:

 -9.59(0.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-pyridin-3-ylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide

Drug info:

PubChemData

Smile

C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O

DOS

IR

Vibrations