Geometry & MOs

Info

ID:

17354

PubChem CID:

493824

Reduced:

N5O6C39H47 (1)

Stoich.:

A5B6C39D47 (1)

Weight, g/mol:

681.352634

ΔHf, kcal/mol:

-155.33

Dipole, Da:

6.41

IP(EA), eV:

 -8.96(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-cyclopropyl-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide

Drug info:

PubChemData

Smile

CC(C)(C1=CC2=C(O1)C=CN=C2)N3CCN([C@@H](C3)C(=O)NC4CC4)C[C@H](C[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H]6[C@@H](COC7=CC=CC=C67)O)O

DOS

IR

Vibrations