Geometry & MOs

Info

ID:

312062

PubChem CID:

126602176

Reduced:

SN5O9C34H43 (1)

Stoich.:

AB5C9D34E43 (1)

Weight, g/mol:

805.383283

ΔHf, kcal/mol:

-250.62

Dipole, Da:

2.36

IP(EA), eV:

 -9.4(-1.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S)-1-[4-[4-[3-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propanoyl]piperazin-1-yl]phenyl]ethyl]carbamic acid

Drug info:

PubChemData

Smile

CC1=C(SC=N1)C2=CC=C(C=C2)CN(C(=O)C3CC(CN3)O)C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCOC4=CC=C(C=C4)[N+](=O)[O-]

DOS

IR

Vibrations