Geometry & MOs

Info

ID:

15579

PubChem CID:

444857

Reduced:

SN4O6C33H46 (1)

Stoich.:

AB4C6D33E46 (1)

Weight, g/mol:

626.313806

ΔHf, kcal/mol:

-289.24

Dipole, Da:

11.41

IP(EA), eV:

 -8.99(-0.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=C(C(NC1=O)CC2=C(C(=C(N2)CC3=C(C(=C(N3)CC4[C@@H]([C@H](C(=O)N4)C)[C@@H](C)S)C)CCC(=O)O)CCC(=O)O)C)C

DOS

IR

Vibrations