Geometry & MOs

Info

ID:

322811

PubChem CID:

126671228

Reduced:

S2O8N9C57H67 (1)

Stoich.:

A2B8C9D57E67 (1)

Weight, g/mol:

997.440798

ΔHf, kcal/mol:

-185.1

Dipole, Da:

10.69

IP(EA), eV:

 -8.17(-1.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[2-[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[methyl-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propoxy]ethoxy]carbazole-4-carboxamide

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)NC4=CC=C(C=C4)OCCCOCCCOCC(=O)NC(C(=O)N5C[C@@H](C[C@H]5C(=O)NCC6=CC=C(C=C6)C7=C(N=CS7)C)O)C(C)(C)C)C8=CC=C(C=C8)C=C)C

DOS

IR

Vibrations