Geometry & MOs

Info

ID:

440167

PubChem CID:

135230076

Reduced:

Cl4N5O21C61H85 (1)

Stoich.:

A4B5C21D61E85 (1)

Weight, g/mol:

1026.353517

ΔHf, kcal/mol:

-825.16

Dipole, Da:

8.17

IP(EA), eV:

 -8.89(-1.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[4-[[3-aminopropanoyl-[[4-[[1-carboxy-2-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]ethyl]carbamoyl]-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

CN(CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCOC1=CC(=C(C(=C1)Cl)C(=O)N[C@@H](CC2=CC=C(C=C2)NC(=O)C3=C(C=CC=C3Cl)Cl)C(=O)O)Cl)C(=O)/C=C\C=O

DOS

IR

Vibrations