Geometry & MOs

Info

ID:

435021

PubChem CID:

135177674

Reduced:

ClNF3O4C27H31 (1)

Stoich.:

ABC3D4E27F31 (1)

Weight, g/mol:

1051.428496

ΔHf, kcal/mol:

-323.99

Dipole, Da:

8.57

IP(EA), eV:

 -8.78(-0.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4R)-5-[2-[2-[[2-[(2-acetamido-4-amino-4-oxobutanoyl)amino]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylsulfinyl]ethylamino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hex-5-enoic acid

Drug info:

PubChemData

Smile

CC(CC1=CC2=C(CCC3(O2)CCN(CC3)C(C)C4=C(C=CC(=C4)Cl)OCC(F)(F)F)C=C1)C(=O)O

DOS

IR

Vibrations