Geometry & MOs

Info

ID:

160919

PubChem CID:

57390242

Reduced:

SO2N3C20H23 (1)

Stoich.:

AB2C3D20E23 (1)

Weight, g/mol:

1017.336075

ΔHf, kcal/mol:

-23.27

Dipole, Da:

8.43

IP(EA), eV:

 -8.35(-0.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[1-[[1-[[(E)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[[3-(3-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid

Drug info:

PubChemData

Smile

CC1=CC(=C(N1CC2=CC=CC=C2)C)/C=C\3/C(=O)N(C(=NCCO)S3)C

DOS

IR

Vibrations