Geometry & MOs

Info

ID:

433397

PubChem CID:

135173534

Reduced:

F2S2O7N11C54H67 (1)

Stoich.:

A2B2C7D11E54F67 (1)

Weight, g/mol:

879.435319

ΔHf, kcal/mol:

-251.09

Dipole, Da:

12.79

IP(EA), eV:

 -8.37(-1.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-N-[[4-(1-ethenylsulfanyl-2-methylprop-1-enyl)cyclohexa-2,4-dien-1-yl]methyl]-4-hydroxy-1-[(2S)-2-[[2-[2-[3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]propoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)N2C=C(C3=C2C=CC(=N3)N(C)C4CCN(CC4)CCOCCOCC(=O)NC(C(=O)N5CCCC5C(=O)NCC6=CC=C(C=C6)C7=C(N=CS7)C)C(C)(C)C)C8=CN=CN=C8)F

DOS

IR

Vibrations