(2S)-6-amino-2-[[(2S)-2-amino-3-[[2-[2-[(2S,5S,8S,11R,14S,17S)-14-(4-aminobutyl)-5-benzyl-17-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-11-(1H-indol-3-ylmethyl)-4-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-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-sulfidopropan-2-yl]hexanimidate;oxo(99Tc)technetium-99(3+)

C64H91N16O14S2Tc — CID 22748258

About (2S)-6-amino-2-[[(2S)-2-amino-3-[[2-[2-[(2S,5S,8S,11R,14S,17S)-14-(4-aminobutyl)-5-benzyl-17-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-11-(1H-indol-3-ylmethyl)-4-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-[[(2S)-1,6-diamino-1-oxohexan-2-yl]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,8S,11R,14S,17S)-14-(4-aminobutyl)-5-benzyl-17-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-11-(1H-indol-3-ylmethyl)-4-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-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-sulfidopropan-2-yl]hexanimidate;oxo(99Tc)technetium-99(3+) (PubChem CID 22748258) has the molecular formula C64H91N16O14S2Tc and a molecular weight of 1471.57 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-amino-3-[[2-[2-[(2S,5S,8S,11R,14S,17S)-14-(4-aminobutyl)-5-benzyl-17-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-11-(1H-indol-3-ylmethyl)-4-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-[[(2S)-1,6-diamino-1-oxohexan-2-yl]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,8S,11R,14S,17S)-14-(4-aminobutyl)-5-benzyl-17-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-11-(1H-indol-3-ylmethyl)-4-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-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-sulfidopropan-2-yl]hexanimidate;oxo(99Tc)technetium-99(3+)
• PubChem CID: 22748258
• Molecular Formula: C64H91N16O14S2Tc
• Molecular Weight: 1471.57 g/mol
• Exact Mass: 1470.54
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-amino-3-[[2-[2-[(2S,5S,8S,11R,14S,17S)-14-(4-aminobutyl)-5-benzyl-17-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-11-(1H-indol-3-ylmethyl)-4-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-[[(2S)-1,6-diamino-1-oxohexan-2-yl]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](Cc2ccccc2)N(C)C(=O)[C@H](CCSCC(=O)NC[C@H](N)/C([O-])=N/[C@@H](CCCCN)/C([O-])=N/[C@@H](C[S-])C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O.O=[99Tc+3]
• InChI: InChI=1S/C64H94N16O13S2.O.Tc/c1-37(81)54-63(92)75-48(25-29-95-36-53(83)71-34-43(68)56(85)73-46(19-9-12-27-66)57(86)78-51(35-94)61(90)72-45(55(69)84)18-8-11-26-65)64(93)80(2)52(31-38-14-4-3-5-15-38)62(91)77-49(30-39-21-23-41(82)24-22-39)59(88)76-50(32-40-33-70-44-17-7-6-16-42(40)44)60(89)74-47(58(87)79-54)20-10-13-28-67;;/h3-7,14-17,21-24,33,37,43,45-52,54,70,81-82,94H,8-13,18-20,25-32,34-36,65-68H2,1-2H3,(H2,69,84)(H,71,83)(H,72,90)(H,73,85)(H,74,89)(H,75,92)(H,76,88)(H,77,91)(H,78,86)(H,79,87);;/q;;+3/p-3/t37-,43+,45+,46+,47+,48+,49+,50-,51+,52+,54+;;/m1../s1/i;;1+1
• InChIKey: BEGVAHIUNYXWNK-KPDBEMJESA-K
• XLogP: -3.85
• TPSA: 515.34 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 22
• Rotatable Bonds: 34
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1471.57
LogP ≤ 5	-3.85
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	22

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,8S,11R,14S,17S)-14-(4-aminobutyl)-5-benzyl-17-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-11-(1H-indol-3-ylmethyl)-4-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-[[(2S)-1,6-diamino-1-oxohexan-2-yl]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,8S,11R,14S,17S)-14-(4-aminobutyl)-5-benzyl-17-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-11-(1H-indol-3-ylmethyl)-4-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-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-sulfidopropan-2-yl]hexanimidate;oxo(99Tc)technetium-99(3+) (CID 22748258) is (2S)-6-amino-2-[[(2S)-2-amino-3-[[2-[2-[(2S,5S,8S,11R,14S,17S)-14-(4-aminobutyl)-5-benzyl-17-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-11-(1H-indol-3-ylmethyl)-4-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-[[(2S)-1,6-diamino-1-oxohexan-2-yl]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,8S,11R,14S,17S)-14-(4-aminobutyl)-5-benzyl-17-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-11-(1H-indol-3-ylmethyl)-4-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-[[(2S)-1,6-diamino-1-oxohexan-2-yl]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,8S,11R,14S,17S)-14-(4-aminobutyl)-5-benzyl-17-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-11-(1H-indol-3-ylmethyl)-4-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-[[(2S)-1,6-diamino-1-oxohexan-2-yl]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](Cc2ccccc2)N(C)C(=O)[C@H](CCSCC(=O)NC[C@H](N)/C([O-])=N/[C@@H](CCCCN)/C([O-])=N/[C@@H](C[S-])C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O.O=[99Tc+3].

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-amino-3-[[2-[2-[(2S,5S,8S,11R,14S,17S)-14-(4-aminobutyl)-5-benzyl-17-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-11-(1H-indol-3-ylmethyl)-4-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-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-sulfidopropan-2-yl]hexanimidate;oxo(99Tc)technetium-99(3+)?

The InChIKey is BEGVAHIUNYXWNK-KPDBEMJESA-K. The full InChI is InChI=1S/C64H94N16O13S2.O.Tc/c1-37(81)54-63(92)75-48(25-29-95-36-53(83)71-34-43(68)56(85)73-46(19-9-12-27-66)57(86)78-51(35-94)61(90)72-45(55(69)84)18-8-11-26-65)64(93)80(2)52(31-38-14-4-3-5-15-38)62(91)77-49(30-39-21-23-41(82)24-22-39)59(88)76-50(32-40-33-70-44-17-7-6-16-42(40)44)60(89)74-47(58(87)79-54)20-10-13-28-67;;/h3-7,14-17,21-24,33,37,43,45-52,54,70,81-82,94H,8-13,18-20,25-32,34-36,65-68H2,1-2H3,(H2,69,84)(H,71,83)(H,72,90)(H,73,85)(H,74,89)(H,75,92)(H,76,88)(H,77,91)(H,78,86)(H,79,87);;/q;;+3/p-3/t37-,43+,45+,46+,47+,48+,49+,50-,51+,52+,54+;;/m1../s1/i;;1+1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-amino-3-[[2-[2-[(2S,5S,8S,11R,14S,17S)-14-(4-aminobutyl)-5-benzyl-17-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-11-(1H-indol-3-ylmethyl)-4-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-[[(2S)-1,6-diamino-1-oxohexan-2-yl]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,8S,11R,14S,17S)-14-(4-aminobutyl)-5-benzyl-17-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-11-(1H-indol-3-ylmethyl)-4-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-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-sulfidopropan-2-yl]hexanimidate;oxo(99Tc)technetium-99(3+) has a molecular weight of 1471.57 g/mol, XLogP of -3.85, 34 rotatable bonds, 15 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-amino-3-[[2-[2-[(2S,5S,8S,11R,14S,17S)-14-(4-aminobutyl)-5-benzyl-17-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-11-(1H-indol-3-ylmethyl)-4-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-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-sulfidopropan-2-yl]hexanimidate;oxo(99Tc)technetium-99(3+) is sourced from PubChem (CID 22748258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).