Geometry & MOs

Info

ID:

319114

PubChem CID:

126654922

Reduced:

ClS2O7N9C52H58 (1)

Stoich.:

AB2C7D9E52F58 (1)

Weight, g/mol:

1057.469321

ΔHf, kcal/mol:

-149.19

Dipole, Da:

7.35

IP(EA), eV:

 -8.32(-1.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

9-benzyl-2-(3,5-dimethyl-1,2-thiazol-4-yl)-6-[4-[2-[2-[2-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]butoxy]-4,4a-dihydrocarbazole-4-carboxamide

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)NCCOC4=CC(=CC=C4)OCC(=O)N[C@H](C(=O)N5C[C@@H](C[C@H]5C(=O)N[C@@H](C)C6=CC=C(C=C6)C7=C(N=CS7)C)O)C(C)(C)C)C8=CC=C(C=C8)Cl)C

DOS

IR

Vibrations