Geometry & MOs

Info

ID:

448108

PubChem CID:

135288538

Reduced:

F2N3O3C33H37 (1)

Stoich.:

A2B3C3D33E37 (1)

Weight, g/mol:

844.567378

ΔHf, kcal/mol:

-172.79

Dipole, Da:

7.47

IP(EA), eV:

 -8.76(-0.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[3-methoxy-3-[(2S)-1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid

Drug info:

PubChemData

Smile

CC1=CC2=NC(=CN2C(=C1C(C(=O)O)OC(C)(C)C)N3CCC(CC3)(C)C)C4=CC=CC(=C4)C5=C(C=C(C=C5)F)F

DOS

IR

Vibrations