Geometry & MOs

Info

ID:

16392

PubChem CID:

466596

Reduced:

O3N5C28H33 (2)

Stoich.:

A3B5C28D33 (2)

Weight, g/mol:

974.51668

ΔHf, kcal/mol:

-127.63

Dipole, Da:

5.33

IP(EA), eV:

 -8.6(-1.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-[[(2S)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide;2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one

Drug info:

PubChemData

Smile

CC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)C4CC4.CC(C)C(C(=O)N[C@@H](CC1=CC=CC=C1)C(CN2CC[C@H](C[C@H]2C(=O)NC(C)(C)C)OCC3=CC=NC=C3)O)NC(=O)C4=NC5=CC=CC=C5C=C4

DOS

IR

Vibrations