Geometry & MOs

Info

ID:

323011

PubChem CID:

126671713

Reduced:

ClS3O6N9C48H58 (1)

Stoich.:

AB3C6D9E48F58 (1)

Weight, g/mol:

1009.364669

ΔHf, kcal/mol:

-111.08

Dipole, Da:

1.31

IP(EA), eV:

 -8.48(-1.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[2-[4-[3-[3-[[2-[(9S)-7-(4-chlorophenyl)-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]azetidin-1-yl]phenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCSCCCOCC(=O)NC(C(=O)N4C[C@@H](C[C@H]4C(=O)NCC5=CC=C(C=C5)C6=C(N=CS6)C)O)C(C)(C)C)C7=CC=C(C=C7)Cl)C

DOS

IR

Vibrations