Geometry & MOs

Info

ID:

322810

PubChem CID:

126671222

Reduced:

N4O4C29H46 (1)

Stoich.:

A4B4C29D46 (1)

Weight, g/mol:

1069.455403

ΔHf, kcal/mol:

-189.41

Dipole, Da:

7.21

IP(EA), eV:

 -8.91(-0.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[2-[[2-[3-[3-[4-[[2-[7-(4-ethenylphenyl)-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]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

CCC1=C(C=CC(=C1)CO[C@H]2CN(C[C@@H]2NC(=O)/C(=C/C)/C(=NC(C)C(C)C)N)C(=O)OC(C)(C)C)C

DOS

IR

Vibrations