Geometry & MOs

Info

ID:

323034

PubChem CID:

126671851

Reduced:

ClS2O5N10C50H51 (1)

Stoich.:

AB2C5D10E50F51 (1)

Weight, g/mol:

1062.412348

ΔHf, kcal/mol:

-3.81

Dipole, Da:

9.12

IP(EA), eV:

 -8.84(-1.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[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-oxoethyl] (1E)-N-[C-[4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperazin-1-yl]-N-methylcarbonimidoyl]prop-2-enimidate

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCC4=CC=C(C=C4)OC5=CN(N=C5)C(C(C)C)C(=O)N6C[C@@H](C[C@H]6C(=O)NCC7=CC=C(C=C7)C8=C(N=CS8)C)O)C9=CC=C(C=C9)Cl)C

DOS

IR

Vibrations