Geometry & MOs

Info

ID:

160540

PubChem CID:

57388992

Reduced:

ClS2F3O3N5H25C30 (1)

Stoich.:

AB2C3D3E5F25G30 (1)

Weight, g/mol:

1204.686031

ΔHf, kcal/mol:

-138.12

Dipole, Da:

7.15

IP(EA), eV:

 -8.54(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]pyridin-3-yl]-N-[3-[2-[2-[3-[[5-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]pyridin-3-yl]-2-fluorobenzoyl]amino]propoxy]ethoxy]ethoxy]propyl]-2-fluorobenzamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=C2N=CC(=C3)F)C4=NC(=C(C=C4F)F)N[C@H]5CCC[C@H](C5)NC(=O)C6=CSC(=C6)Cl

DOS

IR

Vibrations