Geometry & MOs

Info

ID:

426118

PubChem CID:

135140722

Reduced:

F2O8N9C42H57 (1)

Stoich.:

A2B8C9D42E57 (1)

Weight, g/mol:

604.398856

ΔHf, kcal/mol:

-422.72

Dipole, Da:

5.88

IP(EA), eV:

 -8.97(-0.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (2S)-4-[[(1R)-1-[3-benzyl-1-(2,5-dimethylphenyl)pyrazol-4-yl]-2,2-dimethylpropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

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)NC(=O)CNC(=O)C

DOS

IR

Vibrations