(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]-4-methylsulfanyl-butanoyl]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]-4-methylsulfanyl-butanoyl]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]-4-methylsulfanyl-butanoyl]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]-4-(methylthio)-1-oxobutyl]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]-4-methylsulfanylbutanoyl]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]-4-(methylthio)butanoyl]amino]-4-keto-butyric acid; technetium-99 Formula: C58H72N14O13STc MolecularWeight: 1304.249535

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1C(=O)NC(C(=O)NC(CCCCNC(=O)C(CCC(=O)N1)NC(=O)C2=CN=C(C=C2)NN)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC5=CC=CC=C5)C(=O)N)CC6=CC=C(C=C6)O.[Tc]

Isomeric SMILES

C[C@H]1C(=O)N[C@H](C(=O)N[C@H](CCCCNC(=O)[C@@H](CCC(=O)N1)NC(=O)C2=CN=C(C=C2)NN)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N)CC6=CC=C(C=C6)O.[99Tc]

InChI

InChI=1S/C58H72N14O13S.Tc/c1-32-51(78)69-44(27-34-15-18-37(73)19-16-34)56(83)66-40(14-8-9-24-61-53(80)41(20-22-48(74)64-32)65-52(79)35-17-21-47(72-60)63-30-35)54(81)70-45(28-36-31-62-39-13-7-6-12-38(36)39)57(84)67-42(23-25-86-2)55(82)71-46(29-49(75)76)58(85)68-43(50(59)77)26-33-10-4-3-5-11-33;/h3-7,10-13,15-19,21,30-32,40-46,62,73H,8-9,14,20,22-29,60H2,1-2H3,(H2,59,77)(H,61,80)(H,63,72)(H,64,74)(H,65,79)(H,66,83)(H,67,84)(H,68,85)(H,69,78)(H,70,81)(H,71,82)(H,75,76);/t32-,40+,41+,42+,43-,44-,45-,46-;/m0./s1/i;1+1