Geometry & MOs

Info

ID:

336611

PubChem CID:

127255618

Reduced:

SN7O9C51H77 (1)

Stoich.:

AB7C9D51E77 (1)

Weight, g/mol:

742.445155

ΔHf, kcal/mol:

-352.46

Dipole, Da:

4.18

IP(EA), eV:

 -8.31(-1.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-N-(2-amino-2-methylpropanoyl)-2-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2S)-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-methylbutanamide

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)N(C)C(=O)CCCCCN4C(=O)C=CC4=O

DOS

IR

Vibrations