Geometry & MOs

Info

ID:

215651

PubChem CID:

85085032

Reduced:

S2N10O11C55H86 (1)

Stoich.:

A2B10C11D55E86 (1)

Weight, g/mol:

1128.500891

ΔHf, kcal/mol:

-542.37

Dipole, Da:

5.76

IP(EA), eV:

 -8.4(-0.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-acetamido-5-[[1-[[1-[[1-[[1-[[2-[2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(ethanethioylamino)oxan-2-yl]oxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(CCSC)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCSC)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)O)N

DOS

IR

Vibrations