Geometry & MOs

Info

ID:

311634

PubChem CID:

126595885

Reduced:

N3O4C24H42 (2)

Stoich.:

A3B4C24D42 (2)

Weight, g/mol:

913.607469

ΔHf, kcal/mol:

-403.54

Dipole, Da:

5.14

IP(EA), eV:

 -8.38(0.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-N-[(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]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[2-[2-[methyl(propan-2-yl)amino]ethoxy]ethyl]amino]butanoyl]amino]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)C(=O)OC)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)CCCCN(C)C(C)C

DOS

IR

Vibrations