Geometry & MOs

Info

ID:

223203

PubChem CID:

85334679

Reduced:

S3N10O21C55H74 (1)

Stoich.:

A3B10C21D55E74 (1)

Weight, g/mol:

1307.465452

ΔHf, kcal/mol:

-869.09

Dipole, Da:

16.88

IP(EA), eV:

 -8.46(-1.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CSCCC(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)C(CC(=O)OC(CO)C(C(C(CO)O)O)O)N

DOS

IR

Vibrations