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+)

C28H34N3O4S2Tc — CID 10886756

IUPAC2-[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+)
SMILESCOC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2CCCN(CC[S-])CC(=O)[N-]CC[S-].O=[99Tc+3]
InChIInChI=1S/C28H37N3O3S2.O.Tc/c1-34-28(33)27-24(22-8-7-20-5-2-3-6-21(20)17-22)18-23-9-10-25(27)31(23)13-4-12-30(14-16-36)19-26(32)29-11-15-35;;/h2-3,5-8,17,23,25H,4,9-16,18-19H2,1H3,(H3,29,32,35,36);;/q;;+3/p-3/t23-,25+;;/m0../s1/i;;1+1
InChIKeyNDRMXFKWRJTEBU-QNCJQYDOSA-K
MW639.64 g/mol
LogP3.57
Rot. Bonds12

About 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+)

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+) (PubChem CID 10886756) has the molecular formula C28H34N3O4S2Tc and a molecular weight of 639.64 g/mol. Its IUPAC name is 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+).

Molecular Properties

Compound Name2-[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+)
PubChem CID10886756
Molecular FormulaC28H34N3O4S2Tc
Molecular Weight639.64 g/mol
Exact Mass639.11
IUPAC Name2-[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+)
SMILESCOC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2CCCN(CC[S-])CC(=O)[N-]CC[S-].O=[99Tc+3]
InChIInChI=1S/C28H37N3O3S2.O.Tc/c1-34-28(33)27-24(22-8-7-20-5-2-3-6-21(20)17-22)18-23-9-10-25(27)31(23)13-4-12-30(14-16-36)19-26(32)29-11-15-35;;/h2-3,5-8,17,23,25H,4,9-16,18-19H2,1H3,(H3,29,32,35,36);;/q;;+3/p-3/t23-,25+;;/m0../s1/i;;1+1
InChIKeyNDRMXFKWRJTEBU-QNCJQYDOSA-K
XLogP3.57
TPSA81.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.64
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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+)?
The IUPAC name of 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) is 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+).
What is the SMILES notation for 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+)?
The canonical SMILES for 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+) is COC(=O)C1=C(c2ccc3ccccc3c2)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,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+)?
The InChIKey is NDRMXFKWRJTEBU-QNCJQYDOSA-K. The full InChI is InChI=1S/C28H37N3O3S2.O.Tc/c1-34-28(33)27-24(22-8-7-20-5-2-3-6-21(20)17-22)18-23-9-10-25(27)31(23)13-4-12-30(14-16-36)19-26(32)29-11-15-35;;/h2-3,5-8,17,23,25H,4,9-16,18-19H2,1H3,(H3,29,32,35,36);;/q;;+3/p-3/t23-,25+;;/m0../s1/i;;1+1.
What are the key properties of 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+)?
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+) has a molecular weight of 639.64 g/mol, XLogP of 3.57, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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+) is sourced from PubChem (CID 10886756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).