2-[2-[3-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-2-propanoyl-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;oxo(99Tc)technetium-99(3+)

C25H34Cl2N3O3S2Tc — CID 11828465

IUPAC2-[2-[3-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-2-propanoyl-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;oxo(99Tc)technetium-99(3+)
SMILESCCC(=O)[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2CCCN(CC[S-])CC(=O)[N-]CC[S-].O=[99Tc+3]
InChIInChI=1S/C25H37Cl2N3O2S2.O.Tc/c1-2-23(31)25-19(17-4-6-20(26)21(27)14-17)15-18-5-7-22(25)30(18)10-3-9-29(11-13-34)16-24(32)28-8-12-33;;/h4,6,14,18-19,22,25H,2-3,5,7-13,15-16H2,1H3,(H3,28,32,33,34);;/q;;+3/p-3/t18-,19+,22+,25-;;/m0../s1/i;;1+1
InChIKeyBMKOUGUJIYGBNH-SWOUEOMGSA-K
MW658.51 g/mol
LogP4.47
Rot. Bonds13

About 2-[2-[3-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-2-propanoyl-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;oxo(99Tc)technetium-99(3+)

2-[2-[3-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-2-propanoyl-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;oxo(99Tc)technetium-99(3+) (PubChem CID 11828465) has the molecular formula C25H34Cl2N3O3S2Tc and a molecular weight of 658.51 g/mol. Its IUPAC name is 2-[2-[3-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-2-propanoyl-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;oxo(99Tc)technetium-99(3+).

Molecular Properties

Compound Name2-[2-[3-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-2-propanoyl-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;oxo(99Tc)technetium-99(3+)
PubChem CID11828465
Molecular FormulaC25H34Cl2N3O3S2Tc
Molecular Weight658.51 g/mol
Exact Mass657.05
IUPAC Name2-[2-[3-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-2-propanoyl-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;oxo(99Tc)technetium-99(3+)
SMILESCCC(=O)[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2CCCN(CC[S-])CC(=O)[N-]CC[S-].O=[99Tc+3]
InChIInChI=1S/C25H37Cl2N3O2S2.O.Tc/c1-2-23(31)25-19(17-4-6-20(26)21(27)14-17)15-18-5-7-22(25)30(18)10-3-9-29(11-13-34)16-24(32)28-8-12-33;;/h4,6,14,18-19,22,25H,2-3,5,7-13,15-16H2,1H3,(H3,28,32,33,34);;/q;;+3/p-3/t18-,19+,22+,25-;;/m0../s1/i;;1+1
InChIKeyBMKOUGUJIYGBNH-SWOUEOMGSA-K
XLogP4.47
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.51
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze 2-[2-[3-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-2-propanoyl-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;oxo(99Tc)technetium-99(3+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[3-[(1R,5S)-3-(3,4-dichlorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;oxo(99Tc)technetium-99(3+)
CID 11104277
2-[3-(3-naphthalen-2-yl-2-propanoyl-8-azabicyclo[3.2.1]octan-8-yl)propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
CID 11366664
2-[2-[3-[(1R,5S)-2-methoxycarbonyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;oxo(99Tc)technetium-99(3+)
CID 10886756
1-[(1S,2R,3S)-3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 68934173
1-[(1R,2S,3S)-3-(3,4-dichlorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one
CID 68930465
(2S,3R)-3-(3,4-dichlorophenyl)-N-(methoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 11959202
1-[(1R,2S,3S,5S)-8-methyl-3-(4-propan-2-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 10424842
2-[3-[(2S,3R)-3-(3,4-dichlorophenyl)-2-[(E)-C-ethyl-N-methoxycarbonimidoyl]-7-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-sulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide
CID 10327396
methyl 3-(4-chlorophenyl)-8-pentyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 91118420
1-[(2R,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 57219794
(1R,2S,3R)-N-(methoxymethyl)-3-naphthalen-2-yl-8-[3-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]propyl]-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 11959164
(1R,2S,3R)-3-(4-fluorophenyl)-N-(methoxymethyl)-8-[3-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]propyl]-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 11959137

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-2-propanoyl-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;oxo(99Tc)technetium-99(3+)?
The IUPAC name of 2-[2-[3-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-2-propanoyl-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;oxo(99Tc)technetium-99(3+) (CID 11828465) is 2-[2-[3-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-2-propanoyl-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;oxo(99Tc)technetium-99(3+).
What is the SMILES notation for 2-[2-[3-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-2-propanoyl-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;oxo(99Tc)technetium-99(3+)?
The canonical SMILES for 2-[2-[3-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-2-propanoyl-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;oxo(99Tc)technetium-99(3+) is CCC(=O)[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2CCCN(CC[S-])CC(=O)[N-]CC[S-].O=[99Tc+3].
What is the InChIKey of 2-[2-[3-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-2-propanoyl-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;oxo(99Tc)technetium-99(3+)?
The InChIKey is BMKOUGUJIYGBNH-SWOUEOMGSA-K. The full InChI is InChI=1S/C25H37Cl2N3O2S2.O.Tc/c1-2-23(31)25-19(17-4-6-20(26)21(27)14-17)15-18-5-7-22(25)30(18)10-3-9-29(11-13-34)16-24(32)28-8-12-33;;/h4,6,14,18-19,22,25H,2-3,5,7-13,15-16H2,1H3,(H3,28,32,33,34);;/q;;+3/p-3/t18-,19+,22+,25-;;/m0../s1/i;;1+1.
What are the key properties of 2-[2-[3-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-2-propanoyl-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;oxo(99Tc)technetium-99(3+)?
2-[2-[3-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-2-propanoyl-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;oxo(99Tc)technetium-99(3+) has a molecular weight of 658.51 g/mol, XLogP of 4.47, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-2-propanoyl-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;oxo(99Tc)technetium-99(3+) is sourced from PubChem (CID 11828465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).