Geometry & MOs

Info

ID:

428599

PubChem CID:

135167778

Reduced:

ClSO9N10C57H71 (1)

Stoich.:

ABC9D10E57F71 (1)

Weight, g/mol:

1129.578294

ΔHf, kcal/mol:

-222.29

Dipole, Da:

8.17

IP(EA), eV:

 -8.15(-1.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-butan-2-yl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyridin-3-yl]indazole-4-carboxamide

Drug info:

PubChemData

Smile

CC1=C(SC=N1)C2=CC=C(C=C2)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCOCCN4C(CN(CC4(C)C)NC(=O)C5=CC(=C(C=C5)OC6=CC=CC(=C6C#N)C7=CN=NC=C7)Cl)(C)C)O

DOS

IR

Vibrations