Geometry & MOs

Info

ID:

434429

PubChem CID:

135174915

Reduced:

ClS2N10O18C73H99 (1)

Stoich.:

AB2C10D18E73F99 (1)

Weight, g/mol:

1250.463976

ΔHf, kcal/mol:

-712.85

Dipole, Da:

8.91

IP(EA), eV:

 -8.78(-0.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CCC1C[C@@]1(C(=O)NS(=O)(=O)C2CC2CC(C)(C)OC(=O)N[C@H](C(=O)N3C[C@@H](C[C@H]3C(=O)N[C@@]4(C[C@H]4C=C)C(=O)NS(=O)(=O)C5CC5)OC6=NC=C(C7=C6C=C(C=C7)Cl)OC)C(C)(C)C)NC(=O)[C@@H]8CC9CN8C(=O)[C@@H](NC(=O)OCC(CCCCC1=C2CN(CC2=CC=C1)C(=O)O9)(C)C)C(C)(C)C

DOS

IR

Vibrations