(2S)-3-(4-aminophenyl)-2-[[(2S)-2-azanyl-3-[2-[2-[(2S,5S,8R,11S,14S,17S)-11-(4-azanylbutyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-14-[(1R)-1-oxidanylethyl]-3,6,9,12,15,18-hexakis(oxidanylidene)-17-(phenylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylsulfanyl]ethanoylamino]-1-oxidanidyl-propylidene]amino]-N-[(2R)-1-[[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-sulfanidyl-propan-2-yl]propanimidate; oxidanylidenetechnetium-99(3+)

Systemtic Name: (2S)-3-(4-aminophenyl)-2-[[(2S)-2-azanyl-3-[2-[2-[(2S,5S,8R,11S,14S,17S)-11-(4-azanylbutyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-14-[(1R)-1-oxidanylethyl]-3,6,9,12,15,18-hexakis(oxidanylidene)-17-(phenylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylsulfanyl]ethanoylamino]-1-oxidanidyl-propylidene]amino]-N-[(2R)-1-[[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-sulfanidyl-propan-2-yl]propanimidate; oxidanylidenetechnetium-99(3+) Openeye 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-oxido-propylidene]amino]-3-(4-aminophenyl)-N-[(1R)-2-[[(1S,2R)-1-carboxy-2-hydroxy-propyl]amino]-2-oxo-1-(sulfidomethyl)ethyl]propanimidate; oxotechnetium-99(3+) CAS Name: (2S)-2-[[(2S)-2-amino-3-[[2-[2-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-14-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-17-(phenylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylthio]-1-oxoethyl]amino]-1-oxidopropylidene]amino]-3-(4-aminophenyl)-N-[(2R)-1-[[(2S,3R)-1,3-dihydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfidopropan-2-yl]propanimidate; oxotechnetium-99(3+) 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-[[(2S,3R)-1,3-dihydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfidopropan-2-yl]propanimidate; oxotechnetium-99(3+) Traditional Name: (2S)-2-[[(2S)-2-amino-3-[[2-[2-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-5-(4-hydroxybenzyl)-14-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaketo-1-methyl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylthio]acetyl]amino]-1-oxido-propylidene]amino]-3-(4-aminophenyl)-N-[(1R)-2-[[(1S,2R)-1-carboxy-2-hydroxy-propyl]amino]-2-keto-1-(sulfidomethyl)ethyl]propionimidate; ketotechnetium-99(3+) Formula: C65H83N14O16S2Tc MolecularWeight: 1479.474975

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)CCSCC(=O)NCC(C(=NC(CC5=CC=C(C=C5)N)C(=NC(C[S-])C(=O)NC(C(C)O)C(=O)O)[O-])[O-])N)C)CC6=CC=CC=C6)O.O=[Tc+3]

Isomeric SMILES

C[C@H]([C@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)CCSCC(=O)NC[C@@H](C(=N[C@@H](CC5=CC=C(C=C5)N)C(=N[C@@H](C[S-])C(=O)N[C@@H]([C@@H](C)O)C(=O)O)[O-])[O-])N)C)CC6=CC=CC=C6)O.O=[99Tc+3]

InChI

InChI=1S/C65H86N14O15S2.O.Tc/c1-35(80)54-63(91)75-50(29-37-11-5-4-6-12-37)64(92)79(3)52(24-26-96-34-53(83)70-32-44(68)56(84)72-47(27-38-16-20-41(67)21-17-38)59(87)76-51(33-95)61(89)78-55(36(2)81)65(93)94)62(90)74-48(28-39-18-22-42(82)23-19-39)58(86)73-49(30-40-31-69-45-14-8-7-13-43(40)45)60(88)71-46(57(85)77-54)15-9-10-25-66;;/h4-8,11-14,16-23,31,35-36,44,46-52,54-55,69,80-82,95H,9-10,15,24-30,32-34,66-68H2,1-3H3,(H,70,83)(H,71,88)(H,72,84)(H,73,86)(H,74,90)(H,75,91)(H,76,87)(H,77,85)(H,78,89)(H,93,94);;/q;;+3/p-3/t35-,36-,44+,46+,47+,48+,49-,50+,51+,52+,54+,55+;;/m1../s1/i;;1+1