Geometry & MOs

Info

ID:

48750

PubChem CID:

11528293

Reduced:

SN2Si2O15C79H122 (1)

Stoich.:

AB2C2D15E79F122 (1)

Weight, g/mol:

1429.596403

ΔHf, kcal/mol:

-817.08

Dipole, Da:

4.72

IP(EA), eV:

 -8.75(0.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-acetamidohexanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-tert-butylphenyl)propanoyl]amino]-4-[(3S)-3-[[(2S)-3-(1-benzothiophen-3-yl)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutan-2-yl] dihydrogen phosphate

Drug info:

PubChemData

Smile

CC[Si](CC)(CC)O[C@@]1(CC[C@H]2CC(=C)CCCC(=O)[C@]3(CCC(=CC3[C@H]4[C@H]5[C@@H]([C@@H](C[C@](O5)(O4)C[C@H]6CCC[C@]7(O6)CC[C@@]1(O2)O7)C)O[Si](C)(C)C(C)(C)C)[C@@H](CSC[C@@H](C(=O)OC(C8=CC=CC=C8)C9=CC=CC=C9)NC(=O)OC(C)(C)C)O)C[C@H](C)[C@@H](C)CNC(=O)OCC=C)C

DOS

IR

Vibrations