4-[[2-[bis[2-[[4-[[(2S)-1-(methylamino)-1-oxidanylidene-3-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]carbamoyl]phenyl]methylamino]ethyl]amino]ethylamino]methyl]-N-[(2S)-1-(methylamino)-1-oxidanylidene-3-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]benzamide hydrobromide

Systemtic Name: 4-[[2-[bis[2-[[4-[[(2S)-1-(methylamino)-1-oxidanylidene-3-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]carbamoyl]phenyl]methylamino]ethyl]amino]ethylamino]methyl]-N-[(2S)-1-(methylamino)-1-oxidanylidene-3-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]benzamide hydrobromide Openeye Name: 4-[[2-[bis[2-[[4-[[(1S)-2-(methylamino)-2-oxo-1-(1,4,7,10-tetrazacyclododec-1-ylmethyl)ethyl]carbamoyl]phenyl]methylamino]ethyl]amino]ethylamino]methyl]-N-[(1S)-2-(methylamino)-2-oxo-1-(1,4,7,10-tetrazacyclododec-1-ylmethyl)ethyl]benzamide hydrobromide CAS Name: 4-[[2-[bis[2-[[4-[[[(2S)-1-(methylamino)-1-oxo-3-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]amino]-oxomethyl]phenyl]methylamino]ethyl]amino]ethylamino]methyl]-N-[(2S)-1-(methylamino)-1-oxo-3-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]benzamide hydrobromide IUPAC Name: 4-[[2-[bis[2-[[4-[[(2S)-1-(methylamino)-1-oxo-3-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]carbamoyl]phenyl]methylamino]ethyl]amino]ethylamino]methyl]-N-[(2S)-1-(methylamino)-1-oxo-3-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]benzamide hydrobromide Traditional Name: 4-[[2-[bis[2-[[4-[[(1S)-2-keto-2-(methylamino)-1-(1,4,7,10-tetrazacyclododec-1-ylmethyl)ethyl]carbamoyl]benzyl]amino]ethyl]amino]ethylamino]methyl]-N-[(1S)-2-keto-2-(methylamino)-1-(1,4,7,10-tetrazacyclododec-1-ylmethyl)ethyl]benzamide hydrobromide Formula: C66H115BrN22O6 MolecularWeight: 1392.6671

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Descriptors Computed from Structure

Canonical SMILES:

CNC(=O)C(CN1CCNCCNCCNCC1)NC(=O)C2=CC=C(C=C2)CNCCN(CCNCC3=CC=C(C=C3)C(=O)NC(CN4CCNCCNCCNCC4)C(=O)NC)CCNCC5=CC=C(C=C5)C(=O)NC(CN6CCNCCNCCNCC6)C(=O)NC.Br

Isomeric SMILES

CNC(=O)[C@H](CN1CCNCCNCCNCC1)NC(=O)C2=CC=C(C=C2)CNCCN(CCNCC3=CC=C(C=C3)C(=O)N[C@@H](CN4CCNCCNCCNCC4)C(=O)NC)CCNCC5=CC=C(C=C5)C(=O)N[C@@H](CN6CCNCCNCCNCC6)C(=O)NC.Br

InChI

InChI=1S/C66H114N22O6.BrH/c1-67-64(92)58(49-86-40-28-73-22-16-70-17-23-74-29-41-86)82-61(89)55-10-4-52(5-11-55)46-79-34-37-85(38-35-80-47-53-6-12-56(13-7-53)62(90)83-59(65(93)68-2)50-87-42-30-75-24-18-71-19-25-76-31-43-87)39-36-81-48-54-8-14-57(15-9-54)63(91)84-60(66(94)69-3)51-88-44-32-77-26-20-72-21-27-78-33-45-88;/h4-15,58-60,70-81H,16-51H2,1-3H3,(H,67,92)(H,68,93)(H,69,94)(H,82,89)(H,83,90)(H,84,91);1H/t58-,59-,60-;/m0./s1