Geometry & MOs

Info

ID:

440117

PubChem CID:

135230017

Reduced:

Cl2N2O5C36H50 (1)

Stoich.:

A2B2C5D36E50 (1)

Weight, g/mol:

1053.389568

ΔHf, kcal/mol:

-263.28

Dipole, Da:

5.87

IP(EA), eV:

 -8.68(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[4-[[[4-[[(1S)-1-carboxy-2-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]ethyl]carbamoyl]-3,5-difluorophenyl]methyl-(4-methylpentanoyl)amino]methyl]-2,6-difluorobenzoyl]amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid

Drug info:

PubChemData

Smile

CC(C)(C)C(C)(C)CC(C)(C)CC1(CCCC1)C(=O)N[C@@H](CCC2=CC=C(C=C2)NC(=O)C3=C(C=C(C=C3Cl)OC)Cl)C(=O)O

DOS

IR

Vibrations