2-[7-[1-[2-[[3-aminocarbonyl-2,4,6-tris(iodanyl)-5-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]ethylcarbamoyl]phenyl]carbonylamino]ethylamino]-1-oxidanylidene-propan-2-yl]-4-(carboxymethyl)-10-(2-oxidanylidenepropyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid

Systemtic Name: 2-[7-[1-[2-[[3-aminocarbonyl-2,4,6-tris(iodanyl)-5-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]ethylcarbamoyl]phenyl]carbonylamino]ethylamino]-1-oxidanylidene-propan-2-yl]-4-(carboxymethyl)-10-(2-oxidanylidenepropyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid Openeye Name: 2-[4-acetonyl-7-[2-[2-[[3-carbamoyl-2,4,6-triiodo-5-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]ethylcarbamoyl]benzoyl]amino]ethylamino]-1-methyl-2-oxo-ethyl]-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid CAS Name: 2-[7-[1-[2-[[[3-carbamoyl-2,4,6-triiodo-5-[oxo-[2-[[1-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]ethylamino]methyl]phenyl]-oxomethyl]amino]ethylamino]-1-oxopropan-2-yl]-4-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid IUPAC Name: 2-[7-[1-[2-[[3-carbamoyl-2,4,6-triiodo-5-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]ethylcarbamoyl]benzoyl]amino]ethylamino]-1-oxopropan-2-yl]-4-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid Traditional Name: 2-[4-acetonyl-7-[2-[2-[[3-carbamoyl-2,4,6-triiodo-5-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]ethylcarbamoyl]benzoyl]amino]ethylamino]-2-keto-1-methyl-ethyl]-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid Formula: C48H74I3N13O16 MolecularWeight: 1469.89207

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NCCNC(=O)C1=C(C(=C(C(=C1I)C(=O)N)I)C(=O)NCCNC(=O)C(C)N2CCN(CCN(CCN(CC2)CC(=O)O)CC(=O)O)CC(=O)O)I)N3CCN(CCN(CCN(CC3)CC(=O)O)CC(=O)O)CC(=O)C

Isomeric SMILES

CC(C(=O)NCCNC(=O)C1=C(C(=C(C(=C1I)C(=O)N)I)C(=O)NCCNC(=O)C(C)N2CCN(CCN(CCN(CC2)CC(=O)O)CC(=O)O)CC(=O)O)I)N3CCN(CCN(CCN(CC3)CC(=O)O)CC(=O)O)CC(=O)C

InChI

InChI=1S/C48H74I3N13O16/c1-30(65)24-57-8-9-58(25-33(66)67)10-13-60(27-35(70)71)17-21-63(20-16-57)31(2)45(77)53-4-6-55-47(79)39-41(49)38(44(52)76)42(50)40(43(39)51)48(80)56-7-5-54-46(78)32(3)64-22-18-61(28-36(72)73)14-11-59(26-34(68)69)12-15-62(19-23-64)29-37(74)75/h31-32H,4-29H2,1-3H3,(H2,52,76)(H,53,77)(H,54,78)(H,55,79)(H,56,80)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)