(2,5-dioxopyrrolidin-1-yl) 6-[6-[(2-iodoacetyl)amino]hexanoylamino]hexanoate

C18H28IN3O6 — CID 21133418

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[6-[(2-iodoacetyl)amino]hexanoylamino]hexanoate
SMILESO=C(CI)NCCCCCC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C18H28IN3O6/c19-13-15(24)21-12-5-1-3-7-14(23)20-11-6-2-4-8-18(27)28-22-16(25)9-10-17(22)26/h1-13H2,(H,20,23)(H,21,24)
InChIKeyOJIUEMGFCMEJJI-UHFFFAOYSA-N
MW509.34 g/mol
LogP1.38
Rot. Bonds14

About (2,5-dioxopyrrolidin-1-yl) 6-[6-[(2-iodoacetyl)amino]hexanoylamino]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[6-[(2-iodoacetyl)amino]hexanoylamino]hexanoate (PubChem CID 21133418) has the molecular formula C18H28IN3O6 and a molecular weight of 509.34 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[6-[(2-iodoacetyl)amino]hexanoylamino]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[6-[(2-iodoacetyl)amino]hexanoylamino]hexanoate
PubChem CID21133418
Molecular FormulaC18H28IN3O6
Molecular Weight509.34 g/mol
Exact Mass509.10
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[6-[(2-iodoacetyl)amino]hexanoylamino]hexanoate
SMILESO=C(CI)NCCCCCC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C18H28IN3O6/c19-13-15(24)21-12-5-1-3-7-14(23)20-11-6-2-4-8-18(27)28-22-16(25)9-10-17(22)26/h1-13H2,(H,20,23)(H,21,24)
InChIKeyOJIUEMGFCMEJJI-UHFFFAOYSA-N
XLogP1.38
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.34
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[6-[(2-iodoacetyl)amino]hexanoylamino]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[6-[(2-iodoacetyl)amino]hexanoylamino]hexanoate (CID 21133418) is (2,5-dioxopyrrolidin-1-yl) 6-[6-[(2-iodoacetyl)amino]hexanoylamino]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[6-[(2-iodoacetyl)amino]hexanoylamino]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[6-[(2-iodoacetyl)amino]hexanoylamino]hexanoate is O=C(CI)NCCCCCC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[6-[(2-iodoacetyl)amino]hexanoylamino]hexanoate?
The InChIKey is OJIUEMGFCMEJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28IN3O6/c19-13-15(24)21-12-5-1-3-7-14(23)20-11-6-2-4-8-18(27)28-22-16(25)9-10-17(22)26/h1-13H2,(H,20,23)(H,21,24).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[6-[(2-iodoacetyl)amino]hexanoylamino]hexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-[6-[(2-iodoacetyl)amino]hexanoylamino]hexanoate has a molecular weight of 509.34 g/mol, XLogP of 1.38, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-[6-[(2-iodoacetyl)amino]hexanoylamino]hexanoate is sourced from PubChem (CID 21133418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).