Geometry & MOs

Info

ID:

319119

PubChem CID:

126654961

Reduced:

SN6O8C55H62 (1)

Stoich.:

AB6C8D55E62 (1)

Weight, g/mol:

995.384067

ΔHf, kcal/mol:

-219.39

Dipole, Da:

10.14

IP(EA), eV:

 -8.31(-0.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[(2S)-2-[[2-[3-[1-[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]azetidin-3-yl]oxypropoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1C(=C(C=N1)C)C2=CC(=C3C(=C2)N(C4=C3C=C(C=C4)OCCOCCOCC(=O)N[C@H](C(=O)N5C[C@@H](C[C@H]5C(=O)NCC6=CC=C(C=C6)C7=C(C=CS7)C)O)C(C)(C)C)CC8=CC=CC=C8)C(=O)N

DOS

IR

Vibrations