4-[3-[2-(carboxymethyl)-7-[1H-imidazol-2-ylmethyl-(phenylmethyl)carbamoyl]-3-oxidanylidene-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-4-oxidanylidene-3-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]butanoic acid; yttrium-90

Systemtic Name: 4-[3-[2-(carboxymethyl)-7-[1H-imidazol-2-ylmethyl-(phenylmethyl)carbamoyl]-3-oxidanylidene-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-4-oxidanylidene-3-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]butanoic acid; yttrium-90 Openeye Name: 4-[3-[7-[benzyl(1H-imidazol-2-ylmethyl)carbamoyl]-2-(carboxymethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-4-oxo-3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoic acid; yttrium-90 CAS Name: 4-[3-[2-(carboxymethyl)-7-[[1H-imidazol-2-ylmethyl-(phenylmethyl)amino]-oxomethyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-4-oxo-3-[[1-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]butanoic acid; yttrium-90 IUPAC Name: 4-[3-[7-[benzyl(1H-imidazol-2-ylmethyl)carbamoyl]-2-(carboxymethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-4-oxo-3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoic acid; yttrium-90 Traditional Name: 4-[3-[7-[benzyl(1H-imidazol-2-ylmethyl)carbamoyl]-2-(carboxymethyl)-3-keto-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-4-keto-3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyric acid; yttrium-90 Formula: C46H61N11O14Y MolecularWeight: 1081.948991

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(CCN(CCN1CC(=O)NC(CC(=O)O)C(=O)NCCCN2CC3=C(C=CC(=C3)C(=O)N(CC4=CC=CC=C4)CC5=NC=CN5)NC(C2=O)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O.[Y]

Isomeric SMILES

C1CN(CCN(CCN(CCN1CC(=O)NC(CC(=O)O)C(=O)NCCCN2CC3=C(C=CC(=C3)C(=O)N(CC4=CC=CC=C4)CC5=NC=CN5)NC(C2=O)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O.[90Y]

InChI

InChI=1S/C46H61N11O14.Y/c58-38(27-52-13-15-53(28-41(63)64)17-19-55(30-43(67)68)20-18-54(16-14-52)29-42(65)66)51-35(22-39(59)60)44(69)49-9-4-12-56-25-33-21-32(7-8-34(33)50-36(46(56)71)23-40(61)62)45(70)57(26-37-47-10-11-48-37)24-31-5-2-1-3-6-31;/h1-3,5-8,10-11,21,35-36,50H,4,9,12-20,22-30H2,(H,47,48)(H,49,69)(H,51,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68);/i;1+1