(2S)-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]-3-(4-aminophenyl)-N-[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-1-oxo-3-sulfidopropan-2-yl]propanimidate;oxo(99Tc)technetium-99(3+)

C65H85N14O15S2Tc — CID 22748264

About (2S)-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]-3-(4-aminophenyl)-N-[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-1-oxo-3-sulfidopropan-2-yl]propanimidate;oxo(99Tc)technetium-99(3+)

(2S)-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]-3-(4-aminophenyl)-N-[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-1-oxo-3-sulfidopropan-2-yl]propanimidate;oxo(99Tc)technetium-99(3+) (PubChem CID 22748264) has the molecular formula C65H85N14O15S2Tc and a molecular weight of 1465.52 g/mol. Its IUPAC name is (2S)-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]-3-(4-aminophenyl)-N-[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-1-oxo-3-sulfidopropan-2-yl]propanimidate;oxo(99Tc)technetium-99(3+).

Molecular Properties

• Compound Name: (2S)-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]-3-(4-aminophenyl)-N-[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-1-oxo-3-sulfidopropan-2-yl]propanimidate;oxo(99Tc)technetium-99(3+)
• PubChem CID: 22748264
• Molecular Formula: C65H85N14O15S2Tc
• Molecular Weight: 1465.52 g/mol
• Exact Mass: 1464.48
• IUPAC Name: (2S)-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]-3-(4-aminophenyl)-N-[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-1-oxo-3-sulfidopropan-2-yl]propanimidate;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](Cc2ccc(N)cc2)/C([O-])=N/[C@@H](C[S-])C(=O)N[C@H](CO)[C@@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O.O=[99Tc+3]
• InChI: InChI=1S/C65H88N14O14S2.O.Tc/c1-36(81)52(33-80)76-62(90)53(34-94)77-60(88)48(27-39-16-20-42(67)21-17-39)72-57(85)45(68)32-70-55(84)35-95-26-24-54-63(91)74-49(28-40-18-22-43(83)23-19-40)59(87)73-50(30-41-31-69-46-14-8-7-13-44(41)46)61(89)71-47(15-9-10-25-66)58(86)78-56(37(2)82)64(92)75-51(65(93)79(54)3)29-38-11-5-4-6-12-38;;/h4-8,11-14,16-23,31,36-37,45,47-54,56,69,80-83,94H,9-10,15,24-30,32-35,66-68H2,1-3H3,(H,70,84)(H,71,89)(H,72,85)(H,73,87)(H,74,91)(H,75,92)(H,76,90)(H,77,88)(H,78,86);;/q;;+3/p-3/t36-,37-,45+,47+,48+,49+,50-,51+,52-,53+,54+,56+;;/m1../s1/i;;1+1
• InChIKey: LEYMMVDLKOUGGR-AWOXVBBVSA-K
• XLogP: -3.39
• TPSA: 486.69 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 22
• Rotatable Bonds: 29
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1465.52
LogP ≤ 5	-3.39
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-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]-3-(4-aminophenyl)-N-[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-1-oxo-3-sulfidopropan-2-yl]propanimidate;oxo(99Tc)technetium-99(3+)?

The IUPAC name of (2S)-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]-3-(4-aminophenyl)-N-[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-1-oxo-3-sulfidopropan-2-yl]propanimidate;oxo(99Tc)technetium-99(3+) (CID 22748264) is (2S)-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]-3-(4-aminophenyl)-N-[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-1-oxo-3-sulfidopropan-2-yl]propanimidate;oxo(99Tc)technetium-99(3+).

What is the SMILES notation for (2S)-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]-3-(4-aminophenyl)-N-[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-1-oxo-3-sulfidopropan-2-yl]propanimidate;oxo(99Tc)technetium-99(3+)?

The canonical SMILES for (2S)-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]-3-(4-aminophenyl)-N-[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-1-oxo-3-sulfidopropan-2-yl]propanimidate;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](Cc2ccc(N)cc2)/C([O-])=N/[C@@H](C[S-])C(=O)N[C@H](CO)[C@@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O.O=[99Tc+3].

What is the InChIKey of (2S)-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]-3-(4-aminophenyl)-N-[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-1-oxo-3-sulfidopropan-2-yl]propanimidate;oxo(99Tc)technetium-99(3+)?

The InChIKey is LEYMMVDLKOUGGR-AWOXVBBVSA-K. The full InChI is InChI=1S/C65H88N14O14S2.O.Tc/c1-36(81)52(33-80)76-62(90)53(34-94)77-60(88)48(27-39-16-20-42(67)21-17-39)72-57(85)45(68)32-70-55(84)35-95-26-24-54-63(91)74-49(28-40-18-22-43(83)23-19-40)59(87)73-50(30-41-31-69-46-14-8-7-13-44(41)46)61(89)71-47(15-9-10-25-66)58(86)78-56(37(2)82)64(92)75-51(65(93)79(54)3)29-38-11-5-4-6-12-38;;/h4-8,11-14,16-23,31,36-37,45,47-54,56,69,80-83,94H,9-10,15,24-30,32-35,66-68H2,1-3H3,(H,70,84)(H,71,89)(H,72,85)(H,73,87)(H,74,91)(H,75,92)(H,76,90)(H,77,88)(H,78,86);;/q;;+3/p-3/t36-,37-,45+,47+,48+,49+,50-,51+,52-,53+,54+,56+;;/m1../s1/i;;1+1.

What are the key properties of (2S)-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]-3-(4-aminophenyl)-N-[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-1-oxo-3-sulfidopropan-2-yl]propanimidate;oxo(99Tc)technetium-99(3+)?

(2S)-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]-3-(4-aminophenyl)-N-[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-1-oxo-3-sulfidopropan-2-yl]propanimidate;oxo(99Tc)technetium-99(3+) has a molecular weight of 1465.52 g/mol, XLogP of -3.39, 29 rotatable bonds, 15 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-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]-3-(4-aminophenyl)-N-[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-1-oxo-3-sulfidopropan-2-yl]propanimidate;oxo(99Tc)technetium-99(3+) is sourced from PubChem (CID 22748264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).