[1-[6-[2-[hydroxy(methyl)amino]ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]astatine

C13H22AtN3O4 — CID 165403658

IUPAC[1-[6-[2-[hydroxy(methyl)amino]ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]astatine
SMILESCN(O)CCNC(=O)CCCCCN1C(=O)CC([At])C1=O
InChIInChI=1S/C13H22AtN3O4/c1-16(21)8-6-15-11(18)5-3-2-4-7-17-12(19)9-10(14)13(17)20/h10,21H,2-9H2,1H3,(H,15,18)
InChIKeyKIRSRSSNWOLGGT-UHFFFAOYSA-N
MW494.34 g/mol
LogP0.08
Rot. Bonds9

About [1-[6-[2-[hydroxy(methyl)amino]ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]astatine

[1-[6-[2-[hydroxy(methyl)amino]ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]astatine (PubChem CID 165403658) has the molecular formula C13H22AtN3O4 and a molecular weight of 494.34 g/mol. Its IUPAC name is [1-[6-[2-[hydroxy(methyl)amino]ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]astatine.

Molecular Properties

Compound Name[1-[6-[2-[hydroxy(methyl)amino]ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]astatine
PubChem CID165403658
Molecular FormulaC13H22AtN3O4
Molecular Weight494.34 g/mol
Exact Mass494.15
IUPAC Name[1-[6-[2-[hydroxy(methyl)amino]ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]astatine
SMILESCN(O)CCNC(=O)CCCCCN1C(=O)CC([At])C1=O
InChIInChI=1S/C13H22AtN3O4/c1-16(21)8-6-15-11(18)5-3-2-4-7-17-12(19)9-10(14)13(17)20/h10,21H,2-9H2,1H3,(H,15,18)
InChIKeyKIRSRSSNWOLGGT-UHFFFAOYSA-N
XLogP0.08
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.34
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[hydroxy(methyl)amino]ethyl]butanamide
CID 165403538
6-(3-methyl-2,5-dioxopyrrolidin-1-yl)-N-(3-oxobutyl)hexanamide
CID 122596559
18-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethylamino]-18-oxooctadecanoic acid
CID 164802056
N-[2-(methylamino)ethyl]-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 118491544
6-(3-methyl-2,5-dioxopyrrolidin-1-yl)-N-(4-methylpentyl)hexanamide
CID 171520139
N-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethyl]-7-methyloctanamide
CID 146319764
6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[2-[2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethoxy]ethoxy]ethyl]hexanamide
CID 162456959
6-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)-N-pentylhexanamide;molecular hydrogen
CID 144887232
6-(3-methyl-2,5-dioxopyrrolidin-1-yl)-N-[2-oxo-2-(2-oxopropylamino)ethyl]hexanamide
CID 167275837
ethane;6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanehydrazide
CID 153342824
ethane;4-(3-methyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[[2-[[2-[[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide
CID 145224395
N-(5-acetamidopentyl)-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 58519834

Frequently Asked Questions

What is the IUPAC name of [1-[6-[2-[hydroxy(methyl)amino]ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]astatine?
The IUPAC name of [1-[6-[2-[hydroxy(methyl)amino]ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]astatine (CID 165403658) is [1-[6-[2-[hydroxy(methyl)amino]ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]astatine.
What is the SMILES notation for [1-[6-[2-[hydroxy(methyl)amino]ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]astatine?
The canonical SMILES for [1-[6-[2-[hydroxy(methyl)amino]ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]astatine is CN(O)CCNC(=O)CCCCCN1C(=O)CC([At])C1=O.
What is the InChIKey of [1-[6-[2-[hydroxy(methyl)amino]ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]astatine?
The InChIKey is KIRSRSSNWOLGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22AtN3O4/c1-16(21)8-6-15-11(18)5-3-2-4-7-17-12(19)9-10(14)13(17)20/h10,21H,2-9H2,1H3,(H,15,18).
What are the key properties of [1-[6-[2-[hydroxy(methyl)amino]ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]astatine?
[1-[6-[2-[hydroxy(methyl)amino]ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]astatine has a molecular weight of 494.34 g/mol, XLogP of 0.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[2-[hydroxy(methyl)amino]ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]astatine is sourced from PubChem (CID 165403658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).