Geometry & MOs

Info

ID:

322999

PubChem CID:

126671699

Reduced:

S2O8N9C54H63 (1)

Stoich.:

A2B8C9D54E63 (1)

Weight, g/mol:

1140.48445

ΔHf, kcal/mol:

-212.48

Dipole, Da:

13.71

IP(EA), eV:

 -8.47(-1.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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]-N-[(1S)-1-[4-[4-[3-[2-[[3,3-dimethyl-1-[(2S)-2-[(3R)-2-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]propanoyl]piperazin-1-yl]phenyl]ethyl]acetamide

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NC4=CC=CC=C4)C5=CC=C(C=C5)OCCCOCCOC6=C(C=CC(=C6)C7=C(N=CS7)C)CNC(=O)[C@@H]8C[C@H](CN8C(=O)C(C(C)(C)C)NC(=O)C)O)C

DOS

IR

Vibrations