Geometry & MOs

Info

ID:

215520

PubChem CID:

85084856

Reduced:

S2O11N12C43H66 (1)

Stoich.:

A2B11C12D43E66 (1)

Weight, g/mol:

991.507357

ΔHf, kcal/mol:

-467.21

Dipole, Da:

15.15

IP(EA), eV:

 -8.4(-1.97)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[4-amino-1-[[4-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-[2-[[2-[(3,4-dihydroxy-4-methylhexadecanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

DOS

IR

Vibrations