Geometry & MOs

Info

ID:

323061

PubChem CID:

126671987

Reduced:

ClS2O7N8C51H61 (1)

Stoich.:

AB2C7D8E51F61 (1)

Weight, g/mol:

1014.397743

ΔHf, kcal/mol:

-196.61

Dipole, Da:

9.67

IP(EA), eV:

 -8.91(-1.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[(2S)-2-[[2-[4-[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]cyclobutyl]oxyphenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methyl-1,2,4-oxadiazol-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)NC4CC(C4)OC5=CC=C(C=C5)CC(=O)N[C@H](C(=O)N6C[C@@H](C[C@H]6CN[C@H](C)C7=CC=C(C=C7)S(=O)(=O)C)O)C(C)(C)C)C8=CC=C(C=C8)Cl)C

DOS

IR

Vibrations