Geometry & MOs

Info

ID:

426125

PubChem CID:

135140826

Reduced:

F2N10O13C49H60 (1)

Stoich.:

A2B10C13D49E60 (1)

Weight, g/mol:

611.328311

ΔHf, kcal/mol:

-587.59

Dipole, Da:

7.17

IP(EA), eV:

 -8.84(-2.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[2-(propanoylamino)ethyl]butanamide

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCN([C@@H](C1=CC(=CN1CC2=CC=CC=C2)C3=C(C=CC(=C3)F)F)C(C)(C)C)C(=O)CO)C(=O)NCCNC(=O)CN4C(=O)C=CC4=O)NC(=O)CNC(=O)CCC(=O)O

DOS

IR

Vibrations