Geometry & MOs

Info

ID:

319131

PubChem CID:

126655046

Reduced:

ClS2O4N12C53H57 (1)

Stoich.:

AB2C4D12E53F57 (1)

Weight, g/mol:

1112.380379

ΔHf, kcal/mol:

43.78

Dipole, Da:

19.57

IP(EA), eV:

 -9.39(-1.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3R,5S)-1-[(2S)-2-[[5-[3-[[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]amino]cyclobutyl]oxy-1-benzofuran-2-carbonyl]amino]-3-methylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 3-aminopropanoate

Drug info:

PubChemData

Smile

C[C@@H]1C[C@H](N(C1)C(=O)[C@@H](C(C)C)N2C=C(C=N2)C3=NC(=NC=C3)OC4CC(C4)NC(=O)C[C@H]5C6=NN=C(N6C7=C(C(=C(S7)C)C)C(=N5)C8=CC=C(C=C8)Cl)C)C(=O)N[C@@H](C)C9=CC=C(C=C9)C1=C(N=CS1)C

DOS

IR

Vibrations