Geometry & MOs

Info

ID:

17355

PubChem CID:

493825

Reduced:

N5O6C40H49 (1)

Stoich.:

A5B6C40D49 (1)

Weight, g/mol:

695.368284

ΔHf, kcal/mol:

-166.69

Dipole, Da:

0.95

IP(EA), eV:

 -8.6(-0.73)

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-(cyclopropylmethyl)-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)NCC4CC4)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