Geometry & MOs

Info

ID:

323022

PubChem CID:

126671800

Reduced:

ClSO6N10C54H61 (1)

Stoich.:

ABC6D10E54F61 (1)

Weight, g/mol:

1071.390215

ΔHf, kcal/mol:

-124.05

Dipole, Da:

6.23

IP(EA), eV:

 -8.93(-1.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[2-[[2-[3-[3-[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]amino]methyl]phenyl]prop-2-ynoxy]propoxy]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

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NC4CC(C4)OC5=CC=C(C=C5)CC(=O)N[C@H](C(=O)N6C[C@@H](C[C@H]6C(=O)N[C@@H](C)C7=CC=C(C=C7)N8C=CN=C8C)O)C(C)(C)C)C9=CC=C(C=C9)Cl)C

DOS

IR

Vibrations