(3S)-4-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-[[(2R)-2-[[(2S)-2-[[(2S,5S,8R,15R)-15-[(6-diazanylpyridin-3-yl)carbonylamino]-5-[(4-hydroxyphenyl)methyl]-2-methyl-3,6,14,18-tetrakis(oxidanylidene)-1,4,7,13-tetrazacyclooctadec-8-yl]carbonylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxidanylidene-butanoic acid; technetium-99

Systemtic Name: (3S)-4-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-[[(2R)-2-[[(2S)-2-[[(2S,5S,8R,15R)-15-[(6-diazanylpyridin-3-yl)carbonylamino]-5-[(4-hydroxyphenyl)methyl]-2-methyl-3,6,14,18-tetrakis(oxidanylidene)-1,4,7,13-tetrazacyclooctadec-8-yl]carbonylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxidanylidene-butanoic acid; technetium-99 Openeye Name: (3S)-4-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]amino]-3-[[(2R)-2-[[(2S)-2-[[(2S,5S,8R,15R)-15-[(6-hydrazinopyridine-3-carbonyl)amino]-5-[(4-hydroxyphenyl)methyl]-2-methyl-3,6,14,18-tetraoxo-1,4,7,13-tetrazacyclooctadecane-8-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxo-butanoic acid; technetium-99 CAS Name: (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2R)-2-[[(2S)-2-[[[(2S,5S,8R,15R)-15-[[(6-hydrazinyl-3-pyridinyl)-oxomethyl]amino]-5-[(4-hydroxyphenyl)methyl]-2-methyl-3,6,14,18-tetraoxo-1,4,7,13-tetrazacyclooctadec-8-yl]-oxomethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxohexyl]amino]-4-oxobutanoic acid; technetium-99 IUPAC Name: (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2R)-2-[[(2S)-2-[[(2S,5S,8R,15R)-15-[(6-hydrazinylpyridine-3-carbonyl)amino]-5-[(4-hydroxyphenyl)methyl]-2-methyl-3,6,14,18-tetraoxo-1,4,7,13-tetrazacyclooctadecane-8-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid; technetium-99 Traditional Name: (3S)-4-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]amino]-3-[[(2R)-2-[[(2S)-2-[[(2S,5S,8R,15R)-15-[(6-hydrazinonicotinoyl)amino]-5-(4-hydroxybenzyl)-3,6,14,18-tetraketo-2-methyl-1,4,7,13-tetrazacyclooctadecane-8-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-keto-butyric acid; technetium-99 Formula: C59H74N14O13Tc MolecularWeight: 1286.211115

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C4CCCCNC(=O)C(CCC(=O)NC(C(=O)NC(C(=O)N4)CC5=CC=C(C=C5)O)C)NC(=O)C6=CN=C(C=C6)NN.[Tc]

Isomeric SMILES

CCCC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H]4CCCCNC(=O)[C@@H](CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N4)CC5=CC=C(C=C5)O)C)NC(=O)C6=CN=C(C=C6)NN.[99Tc]

InChI

InChI=1S/C59H74N14O13.Tc/c1-3-4-15-41(55(82)72-47(30-50(76)77)59(86)69-44(51(60)78)27-34-12-6-5-7-13-34)67-58(85)46(29-37-32-63-40-16-9-8-14-39(37)40)71-56(83)42-17-10-11-26-62-54(81)43(66-53(80)36-20-24-48(73-61)64-31-36)23-25-49(75)65-33(2)52(79)70-45(57(84)68-42)28-35-18-21-38(74)22-19-35;/h5-9,12-14,16,18-22,24,31-33,41-47,63,74H,3-4,10-11,15,17,23,25-30,61H2,1-2H3,(H2,60,78)(H,62,81)(H,64,73)(H,65,75)(H,66,80)(H,67,85)(H,68,84)(H,69,86)(H,70,79)(H,71,83)(H,72,82)(H,76,77);/t33-,41+,42+,43+,44-,45-,46-,47-;/m0./s1/i;1+1