Geometry & MOs

Info

ID:

319115

PubChem CID:

126654940

Reduced:

S2N5O9C59H71 (1)

Stoich.:

A2B5C9D59E71 (1)

Weight, g/mol:

1048.39063

ΔHf, kcal/mol:

-278.98

Dipole, Da:

6.44

IP(EA), eV:

 -7.92(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[(2S)-2-[3-[3-[1-[[2-[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]propan-2-yloxy]-5-fluorophenyl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(SC=C1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CC3C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCOCCCCOC4=CC5=C(C=C4)N(C6=CC(=CC(C65)C(=O)N)C7=C(SN=C7C)C)CC8=CC=CC=C8)O

DOS

IR

Vibrations