Geometry & MOs

Info

ID:

26311

PubChem CID:

644064

Reduced:

SP3N7O17C25H40 (1)

Stoich.:

AB3C7D17E25F40 (1)

Weight, g/mol:

590.310435

ΔHf, kcal/mol:

-893.56

Dipole, Da:

6.01

IP(EA), eV:

 -9.44(-1.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[2-[[3-(2-carboxyethyl)-5-[[(2R)-3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

Drug info:

PubChemData

Smile

CC=CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O

DOS

IR

Vibrations