(2S)-6-amino-2-[[(2S)-2-amino-3-[[2-[2-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-14-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylsulfanyl]acetyl]amino]-1-oxidopropylidene]amino]-N-[(2R)-1-amino-1-oxo-3-sulfidopropan-2-yl]hexanimidate;oxo(99Tc)technetium-99(3+)

C58H79N14O13S2Tc — CID 22748261

About (2S)-6-amino-2-[[(2S)-2-amino-3-[[2-[2-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-14-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylsulfanyl]acetyl]amino]-1-oxidopropylidene]amino]-N-[(2R)-1-amino-1-oxo-3-sulfidopropan-2-yl]hexanimidate;oxo(99Tc)technetium-99(3+)

(2S)-6-amino-2-[[(2S)-2-amino-3-[[2-[2-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-14-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylsulfanyl]acetyl]amino]-1-oxidopropylidene]amino]-N-[(2R)-1-amino-1-oxo-3-sulfidopropan-2-yl]hexanimidate;oxo(99Tc)technetium-99(3+) (PubChem CID 22748261) has the molecular formula C58H79N14O13S2Tc and a molecular weight of 1343.40 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-amino-3-[[2-[2-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-14-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylsulfanyl]acetyl]amino]-1-oxidopropylidene]amino]-N-[(2R)-1-amino-1-oxo-3-sulfidopropan-2-yl]hexanimidate;oxo(99Tc)technetium-99(3+).

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-amino-3-[[2-[2-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-14-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylsulfanyl]acetyl]amino]-1-oxidopropylidene]amino]-N-[(2R)-1-amino-1-oxo-3-sulfidopropan-2-yl]hexanimidate;oxo(99Tc)technetium-99(3+)
• PubChem CID: 22748261
• Molecular Formula: C58H79N14O13S2Tc
• Molecular Weight: 1343.40 g/mol
• Exact Mass: 1342.45
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-amino-3-[[2-[2-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-14-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylsulfanyl]acetyl]amino]-1-oxidopropylidene]amino]-N-[(2R)-1-amino-1-oxo-3-sulfidopropan-2-yl]hexanimidate;oxo(99Tc)technetium-99(3+)
• SMILES: C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCSCC(=O)NC[C@H](N)/C([O-])=N/[C@@H](CCCCN)/C([O-])=N/[C@@H](C[S-])C(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O.O=[99Tc+3]
• InChI: InChI=1S/C58H82N14O12S2.O.Tc/c1-33(73)49-57(83)69-45(27-34-12-4-3-5-13-34)58(84)72(2)47(22-25-86-32-48(75)64-30-39(61)51(77)65-41(16-8-10-23-59)52(78)70-46(31-85)50(62)76)56(82)68-43(26-35-18-20-37(74)21-19-35)54(80)67-44(28-36-29-63-40-15-7-6-14-38(36)40)55(81)66-42(53(79)71-49)17-9-11-24-60;;/h3-7,12-15,18-21,29,33,39,41-47,49,63,73-74,85H,8-11,16-17,22-28,30-32,59-61H2,1-2H3,(H2,62,76)(H,64,75)(H,65,77)(H,66,81)(H,67,80)(H,68,82)(H,69,83)(H,70,78)(H,71,79);;/q;;+3/p-3/t33-,39+,41+,42+,43+,44-,45+,46+,47+,49+;;/m1../s1/i;;1+1
• InChIKey: XALLEXLHPOIUQG-WICLSHILSA-K
• XLogP: -3.46
• TPSA: 460.22 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1343.40
LogP ≤ 5	-3.46
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-amino-3-[[2-[2-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-14-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylsulfanyl]acetyl]amino]-1-oxidopropylidene]amino]-N-[(2R)-1-amino-1-oxo-3-sulfidopropan-2-yl]hexanimidate;oxo(99Tc)technetium-99(3+)?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-amino-3-[[2-[2-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-14-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylsulfanyl]acetyl]amino]-1-oxidopropylidene]amino]-N-[(2R)-1-amino-1-oxo-3-sulfidopropan-2-yl]hexanimidate;oxo(99Tc)technetium-99(3+) (CID 22748261) is (2S)-6-amino-2-[[(2S)-2-amino-3-[[2-[2-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-14-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylsulfanyl]acetyl]amino]-1-oxidopropylidene]amino]-N-[(2R)-1-amino-1-oxo-3-sulfidopropan-2-yl]hexanimidate;oxo(99Tc)technetium-99(3+).

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-amino-3-[[2-[2-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-14-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylsulfanyl]acetyl]amino]-1-oxidopropylidene]amino]-N-[(2R)-1-amino-1-oxo-3-sulfidopropan-2-yl]hexanimidate;oxo(99Tc)technetium-99(3+)?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-amino-3-[[2-[2-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-14-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylsulfanyl]acetyl]amino]-1-oxidopropylidene]amino]-N-[(2R)-1-amino-1-oxo-3-sulfidopropan-2-yl]hexanimidate;oxo(99Tc)technetium-99(3+) is C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCSCC(=O)NC[C@H](N)/C([O-])=N/[C@@H](CCCCN)/C([O-])=N/[C@@H](C[S-])C(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O.O=[99Tc+3].

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-amino-3-[[2-[2-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-14-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylsulfanyl]acetyl]amino]-1-oxidopropylidene]amino]-N-[(2R)-1-amino-1-oxo-3-sulfidopropan-2-yl]hexanimidate;oxo(99Tc)technetium-99(3+)?

The InChIKey is XALLEXLHPOIUQG-WICLSHILSA-K. The full InChI is InChI=1S/C58H82N14O12S2.O.Tc/c1-33(73)49-57(83)69-45(27-34-12-4-3-5-13-34)58(84)72(2)47(22-25-86-32-48(75)64-30-39(61)51(77)65-41(16-8-10-23-59)52(78)70-46(31-85)50(62)76)56(82)68-43(26-35-18-20-37(74)21-19-35)54(80)67-44(28-36-29-63-40-15-7-6-14-38(36)40)55(81)66-42(53(79)71-49)17-9-11-24-60;;/h3-7,12-15,18-21,29,33,39,41-47,49,63,73-74,85H,8-11,16-17,22-28,30-32,59-61H2,1-2H3,(H2,62,76)(H,64,75)(H,65,77)(H,66,81)(H,67,80)(H,68,82)(H,69,83)(H,70,78)(H,71,79);;/q;;+3/p-3/t33-,39+,41+,42+,43+,44-,45+,46+,47+,49+;;/m1../s1/i;;1+1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-amino-3-[[2-[2-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-14-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylsulfanyl]acetyl]amino]-1-oxidopropylidene]amino]-N-[(2R)-1-amino-1-oxo-3-sulfidopropan-2-yl]hexanimidate;oxo(99Tc)technetium-99(3+)?

(2S)-6-amino-2-[[(2S)-2-amino-3-[[2-[2-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-14-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylsulfanyl]acetyl]amino]-1-oxidopropylidene]amino]-N-[(2R)-1-amino-1-oxo-3-sulfidopropan-2-yl]hexanimidate;oxo(99Tc)technetium-99(3+) has a molecular weight of 1343.40 g/mol, XLogP of -3.46, 28 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-amino-3-[[2-[2-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-14-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylsulfanyl]acetyl]amino]-1-oxidopropylidene]amino]-N-[(2R)-1-amino-1-oxo-3-sulfidopropan-2-yl]hexanimidate;oxo(99Tc)technetium-99(3+) is sourced from PubChem (CID 22748261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).