Geometry & MOs

Info

ID:

215731

PubChem CID:

85085160

Reduced:

SN4O14C66H120 (1)

Stoich.:

AB4C14D66E120 (1)

Weight, g/mol:

1291.532543

ΔHf, kcal/mol:

-859.76

Dipole, Da:

11.2

IP(EA), eV:

 -9.35(-0.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[4-amino-1-[[1-[2-[[1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-N'-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCC(=O)NC(CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O

DOS

IR

Vibrations