Geometry & MOs

Info

ID:

316091

PubChem CID:

126630056

Reduced:

Cl3N7O7C37H48 (1)

Stoich.:

A3B7C7D37E48 (1)

Weight, g/mol:

635.368284

ΔHf, kcal/mol:

-256.65

Dipole, Da:

2.85

IP(EA), eV:

 -9.01(-0.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] 1-[2-[[(2S)-2-[[(E,3R)-3-methoxy-2-methylhex-4-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]-3-methyldiazinane-3-carboxylate

Drug info:

PubChemData

Smile

C[C@H](C1=NC2=C(C=CC(=C2)/C=C/C(C)(C)C(=O)N[C@@H](C(C)C)C(=O)NC(CN3C=CC=N3)C(=O)N4CCC[C@H](N4)C(=O)OCC(Cl)(Cl)Cl)C=C1)OC(C)O

DOS

IR

Vibrations