Geometry & MOs

Info

ID:

322996

PubChem CID:

126671694

Reduced:

ClS2O6N9C57H64 (1)

Stoich.:

AB2C6D9E57F64 (1)

Weight, g/mol:

1025.472098

ΔHf, kcal/mol:

-77.24

Dipole, Da:

13.47

IP(EA), eV:

 -9.2(-1.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)N[C@H](C)C4=CC=C(C=C4)C#CCOCCCOCC(=O)NC(C(=O)N5CCC[C@H]5C(=O)NCC6=CC=C(C=C6)C7=C(N=CS7)C)C(C)(C)C)C8=CC=C(C=C8)Cl)C

DOS

IR

Vibrations