Geometry & MOs

Info

ID:

322808

PubChem CID:

126671216

Reduced:

ClSO6N10C46H55 (1)

Stoich.:

ABC6D10E46F55 (1)

Weight, g/mol:

1105.43208

ΔHf, kcal/mol:

-155.69

Dipole, Da:

8.18

IP(EA), eV:

 -9.14(-0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[(2S)-2-[[2-[3-[3-[4-[[2-[7-(4-chlorophenyl)-4,5-dimethyl-13-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]propoxy]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(NC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)NCCCOCC(=O)NC(C(=O)N4C[C@@H](C[C@H]4C(=O)NCC5=CC=C(C=C5)C6=C(N=CS6)C)O)C(C)(C)C)C7=CC=C(C=C7)Cl)C

DOS

IR

Vibrations