Geometry & MOs

Info

ID:

440118

PubChem CID:

135230018

Reduced:

F4N7O11C54H55 (1)

Stoich.:

A4B7C11D54E55 (1)

Weight, g/mol:

783.25274

ΔHf, kcal/mol:

-592.77

Dipole, Da:

6.18

IP(EA), eV:

 -9.24(-1.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[4-[[butanoyl-[[4-(carboxymethylcarbamoyl)-3,5-difluorophenyl]methyl]amino]methyl]-2,6-difluorobenzoyl]amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid

Drug info:

PubChemData

Smile

CC1=C(C(=O)N(C(=O)N1C)C)C2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)C3=C(C=C(C=C3F)CN(CC4=CC(=C(C(=C4)F)C(=O)N[C@@H](CC5=CC=C(C=C5)C6=C(N(C(=O)N(C6=O)C)C)C)C(=O)O)F)C(=O)CCC(C)C)F

DOS

IR

Vibrations