Geometry & MOs

Info

ID:

336619

PubChem CID:

127255626

Reduced:

ClSN6O6C41H67 (1)

Stoich.:

ABC6D6E41F67 (1)

Weight, g/mol:

770.476455

ΔHf, kcal/mol:

-283.24

Dipole, Da:

8.59

IP(EA), eV:

 -8.43(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C3=NC=CS3)OC)OC)N(C)[C@@H](C(C)C)C(=O)NC(=O)[C@H](C(C)C)NC.Cl

DOS

IR

Vibrations