Geometry & MOs

Info

ID:

428606

PubChem CID:

135167786

Reduced:

SN7O8C61H79 (1)

Stoich.:

AB7C8D61E79 (1)

Weight, g/mol:

1071.550348

ΔHf, kcal/mol:

-240.94

Dipole, Da:

9.87

IP(EA), eV:

 -7.95(-0.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[2-[3-[2-[3-[4-[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methylcarbamoyl]phenyl]phenoxy]propoxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CCN(C1CCOCC1)C2=CC(=CC(=C2C)C(=O)NCC3=C(C=C(NC3C)C)C)C4=CC=C(C=C4)OCCCCCCOC5=NOC(=C5)C(C(C)C)C(=O)N6C[C@@H](C[C@H]6C(=O)N[C@@H](C)C7=CC=C(C=C7)C8=C(N=CS8)C)O

DOS

IR

Vibrations