N,N'-bis[6-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxyhexyl]-2-[[5-[6-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxyhexylamino]-5-oxo-4-[6-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]hexanoylamino]pentanoyl]amino]pentanediamide;technetium-99

C61H110N10O24S2Tc — CID 73296639

About N,N'-bis[6-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxyhexyl]-2-[[5-[6-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxyhexylamino]-5-oxo-4-[6-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]hexanoylamino]pentanoyl]amino]pentanediamide;technetium-99

N,N'-bis[6-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxyhexyl]-2-[[5-[6-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxyhexylamino]-5-oxo-4-[6-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]hexanoylamino]pentanoyl]amino]pentanediamide;technetium-99 (PubChem CID 73296639) has the molecular formula C61H110N10O24S2Tc and a molecular weight of 1530.64 g/mol. Its IUPAC name is N,N'-bis[6-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxyhexyl]-2-[[5-[6-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxyhexylamino]-5-oxo-4-[6-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]hexanoylamino]pentanoyl]amino]pentanediamide;technetium-99.

Molecular Properties

• Compound Name: N,N'-bis[6-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxyhexyl]-2-[[5-[6-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxyhexylamino]-5-oxo-4-[6-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]hexanoylamino]pentanoyl]amino]pentanediamide;technetium-99
• PubChem CID: 73296639
• Molecular Formula: C61H110N10O24S2Tc
• Molecular Weight: 1530.64 g/mol
• Exact Mass: 1529.62
• IUPAC Name: N,N'-bis[6-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxyhexyl]-2-[[5-[6-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxyhexylamino]-5-oxo-4-[6-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]hexanoylamino]pentanoyl]amino]pentanediamide;technetium-99
• SMILES: CC(=O)N[C@H]1[C@H](OCCCCCCNC(=O)CCC(NC(=O)CCC(NC(=O)CCCCCN(CCS)CC(=O)NCCS)C(=O)NCCCCCCO[C@@H]2O[C@H](O)[C@H](O)[C@H](O)[C@H]2NC(C)=O)C(=O)NCCCCCCO[C@@H]2O[C@H](O)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H](O)[C@H](O)[C@@H]1O.[99Tc]
• InChI: InChI=1S/C61H110N10O24S2.Tc/c1-36(72)66-45-48(79)51(82)56(87)93-59(45)90-30-16-7-4-12-24-62-41(75)22-20-39(54(85)64-25-13-5-8-17-31-91-60-46(67-37(2)73)49(80)52(83)57(88)94-60)70-43(77)23-21-40(69-42(76)19-11-10-15-28-71(29-34-97)35-44(78)63-27-33-96)55(86)65-26-14-6-9-18-32-92-61-47(68-38(3)74)50(81)53(84)58(89)95-61;/h39-40,45-53,56-61,79-84,87-89,96-97H,4-35H2,1-3H3,(H,62,75)(H,63,78)(H,64,85)(H,65,86)(H,66,72)(H,67,73)(H,68,74)(H,69,76)(H,70,77);/t39?,40?,45-,46-,47-,48-,49-,50-,51-,52-,53-,56+,57+,58+,59-,60-,61-;/m1./s1/i;1+1
• InChIKey: XCMIERHUNADGBS-JMIRKGMLSA-N
• XLogP: -4.86
• TPSA: 502.59 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 27
• Rotatable Bonds: 49
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1530.64
LogP ≤ 5	-4.86
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[6-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxyhexyl]-2-[[5-[6-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxyhexylamino]-5-oxo-4-[6-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]hexanoylamino]pentanoyl]amino]pentanediamide;technetium-99?

The IUPAC name of N,N'-bis[6-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxyhexyl]-2-[[5-[6-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxyhexylamino]-5-oxo-4-[6-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]hexanoylamino]pentanoyl]amino]pentanediamide;technetium-99 (CID 73296639) is N,N'-bis[6-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxyhexyl]-2-[[5-[6-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxyhexylamino]-5-oxo-4-[6-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]hexanoylamino]pentanoyl]amino]pentanediamide;technetium-99.

What is the SMILES notation for N,N'-bis[6-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxyhexyl]-2-[[5-[6-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxyhexylamino]-5-oxo-4-[6-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]hexanoylamino]pentanoyl]amino]pentanediamide;technetium-99?

The canonical SMILES for N,N'-bis[6-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxyhexyl]-2-[[5-[6-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxyhexylamino]-5-oxo-4-[6-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]hexanoylamino]pentanoyl]amino]pentanediamide;technetium-99 is CC(=O)N[C@H]1[C@H](OCCCCCCNC(=O)CCC(NC(=O)CCC(NC(=O)CCCCCN(CCS)CC(=O)NCCS)C(=O)NCCCCCCO[C@@H]2O[C@H](O)[C@H](O)[C@H](O)[C@H]2NC(C)=O)C(=O)NCCCCCCO[C@@H]2O[C@H](O)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H](O)[C@H](O)[C@@H]1O.[99Tc].

What is the InChIKey of N,N'-bis[6-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxyhexyl]-2-[[5-[6-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxyhexylamino]-5-oxo-4-[6-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]hexanoylamino]pentanoyl]amino]pentanediamide;technetium-99?

The InChIKey is XCMIERHUNADGBS-JMIRKGMLSA-N. The full InChI is InChI=1S/C61H110N10O24S2.Tc/c1-36(72)66-45-48(79)51(82)56(87)93-59(45)90-30-16-7-4-12-24-62-41(75)22-20-39(54(85)64-25-13-5-8-17-31-91-60-46(67-37(2)73)49(80)52(83)57(88)94-60)70-43(77)23-21-40(69-42(76)19-11-10-15-28-71(29-34-97)35-44(78)63-27-33-96)55(86)65-26-14-6-9-18-32-92-61-47(68-38(3)74)50(81)53(84)58(89)95-61;/h39-40,45-53,56-61,79-84,87-89,96-97H,4-35H2,1-3H3,(H,62,75)(H,63,78)(H,64,85)(H,65,86)(H,66,72)(H,67,73)(H,68,74)(H,69,76)(H,70,77);/t39?,40?,45-,46-,47-,48-,49-,50-,51-,52-,53-,56+,57+,58+,59-,60-,61-;/m1./s1/i;1+1.

What are the key properties of N,N'-bis[6-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxyhexyl]-2-[[5-[6-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxyhexylamino]-5-oxo-4-[6-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]hexanoylamino]pentanoyl]amino]pentanediamide;technetium-99?

N,N'-bis[6-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxyhexyl]-2-[[5-[6-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxyhexylamino]-5-oxo-4-[6-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]hexanoylamino]pentanoyl]amino]pentanediamide;technetium-99 has a molecular weight of 1530.64 g/mol, XLogP of -4.86, 49 rotatable bonds, 20 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[6-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxyhexyl]-2-[[5-[6-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxyhexylamino]-5-oxo-4-[6-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]hexanoylamino]pentanoyl]amino]pentanediamide;technetium-99 is sourced from PubChem (CID 73296639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).