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

Systemtic Name: 4-[[2-[bis[2-[[4-[[(2S)-1-(methylamino)-1-oxidanylidene-3-(1,4,7-triazonan-1-yl)propan-2-yl]carbamoyl]phenyl]methylamino]ethyl]amino]ethylamino]methyl]-N-[(2S)-1-(methylamino)-1-oxidanylidene-3-(1,4,7-triazonan-1-yl)propan-2-yl]benzamide Openeye Name: 4-[[2-[bis[2-[[4-[[(1S)-2-(methylamino)-2-oxo-1-(1,4,7-triazonan-1-ylmethyl)ethyl]carbamoyl]phenyl]methylamino]ethyl]amino]ethylamino]methyl]-N-[(1S)-2-(methylamino)-2-oxo-1-(1,4,7-triazonan-1-ylmethyl)ethyl]benzamide CAS Name: 4-[[2-[bis[2-[[4-[[[(2S)-1-(methylamino)-1-oxo-3-(1,4,7-triazonan-1-yl)propan-2-yl]amino]-oxomethyl]phenyl]methylamino]ethyl]amino]ethylamino]methyl]-N-[(2S)-1-(methylamino)-1-oxo-3-(1,4,7-triazonan-1-yl)propan-2-yl]benzamide IUPAC Name: 4-[[2-[bis[2-[[4-[[(2S)-1-(methylamino)-1-oxo-3-(1,4,7-triazonan-1-yl)propan-2-yl]carbamoyl]phenyl]methylamino]ethyl]amino]ethylamino]methyl]-N-[(2S)-1-(methylamino)-1-oxo-3-(1,4,7-triazonan-1-yl)propan-2-yl]benzamide Traditional Name: 4-[[2-[bis[2-[[4-[[(1S)-2-keto-2-(methylamino)-1-(1,4,7-triazonan-1-ylmethyl)ethyl]carbamoyl]benzyl]amino]ethyl]amino]ethylamino]methyl]-N-[(1S)-2-keto-2-(methylamino)-1-(1,4,7-triazonan-1-ylmethyl)ethyl]benzamide Formula: C60H99N19O6 MolecularWeight: 1182.55176

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Descriptors Computed from Structure

Canonical SMILES:

CNC(=O)C(CN1CCNCCNCC1)NC(=O)C2=CC=C(C=C2)CNCCN(CCNCC3=CC=C(C=C3)C(=O)NC(CN4CCNCCNCC4)C(=O)NC)CCNCC5=CC=C(C=C5)C(=O)NC(CN6CCNCCNCC6)C(=O)NC

Isomeric SMILES

CNC(=O)[C@H](CN1CCNCCNCC1)NC(=O)C2=CC=C(C=C2)CNCCN(CCNCC3=CC=C(C=C3)C(=O)N[C@@H](CN4CCNCCNCC4)C(=O)NC)CCNCC5=CC=C(C=C5)C(=O)N[C@@H](CN6CCNCCNCC6)C(=O)NC

InChI

InChI=1S/C60H99N19O6/c1-61-58(83)52(43-77-34-22-64-16-17-65-23-35-77)73-55(80)49-10-4-46(5-11-49)40-70-28-31-76(32-29-71-41-47-6-12-50(13-7-47)56(81)74-53(59(84)62-2)44-78-36-24-66-18-19-67-25-37-78)33-30-72-42-48-8-14-51(15-9-48)57(82)75-54(60(85)63-3)45-79-38-26-68-20-21-69-27-39-79/h4-15,52-54,64-72H,16-45H2,1-3H3,(H,61,83)(H,62,84)(H,63,85)(H,73,80)(H,74,81)(H,75,82)/t52-,53-,54-/m0/s1