Geometry & MOs

Info

ID:

323031

PubChem CID:

126671835

Reduced:

ClS2O6N10C51H57 (1)

Stoich.:

AB2C6D10E51F57 (1)

Weight, g/mol:

1010.472432

ΔHf, kcal/mol:

-115.04

Dipole, Da:

12.57

IP(EA), eV:

 -8.95(-1.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[5-[3-[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]propoxy]pentoxy]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-(pyridin-2-ylmethyl)carbazole-4-carboxamide

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCOC4=NC=C(C=C4)CCC(=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)Cl)C

DOS

IR

Vibrations