4-[[2-[bis[2-[[4-[[(2S)-1-(methylamino)-1-oxidanylidene-3-(1,5,9-triazacyclododec-1-yl)propan-2-yl]carbamoyl]phenyl]methylamino]ethyl]amino]ethylamino]methyl]-N-[(2S)-1-(methylamino)-1-oxidanylidene-3-(1,5,9-triazacyclododec-1-yl)propan-2-yl]benzamide

Systemtic Name: 4-[[2-[bis[2-[[4-[[(2S)-1-(methylamino)-1-oxidanylidene-3-(1,5,9-triazacyclododec-1-yl)propan-2-yl]carbamoyl]phenyl]methylamino]ethyl]amino]ethylamino]methyl]-N-[(2S)-1-(methylamino)-1-oxidanylidene-3-(1,5,9-triazacyclododec-1-yl)propan-2-yl]benzamide Openeye Name: 4-[[2-[bis[2-[[4-[[(1S)-2-(methylamino)-2-oxo-1-(1,5,9-triazacyclododec-1-ylmethyl)ethyl]carbamoyl]phenyl]methylamino]ethyl]amino]ethylamino]methyl]-N-[(1S)-2-(methylamino)-2-oxo-1-(1,5,9-triazacyclododec-1-ylmethyl)ethyl]benzamide CAS Name: 4-[[2-[bis[2-[[4-[[[(2S)-1-(methylamino)-1-oxo-3-(1,5,9-triazacyclododec-1-yl)propan-2-yl]amino]-oxomethyl]phenyl]methylamino]ethyl]amino]ethylamino]methyl]-N-[(2S)-1-(methylamino)-1-oxo-3-(1,5,9-triazacyclododec-1-yl)propan-2-yl]benzamide IUPAC Name: 4-[[2-[bis[2-[[4-[[(2S)-1-(methylamino)-1-oxo-3-(1,5,9-triazacyclododec-1-yl)propan-2-yl]carbamoyl]phenyl]methylamino]ethyl]amino]ethylamino]methyl]-N-[(2S)-1-(methylamino)-1-oxo-3-(1,5,9-triazacyclododec-1-yl)propan-2-yl]benzamide Traditional Name: 4-[[2-[bis[2-[[4-[[(1S)-2-keto-2-(methylamino)-1-(1,5,9-triazacyclododec-1-ylmethyl)ethyl]carbamoyl]benzyl]amino]ethyl]amino]ethylamino]methyl]-N-[(1S)-2-keto-2-(methylamino)-1-(1,5,9-triazacyclododec-1-ylmethyl)ethyl]benzamide Formula: C69H117N19O6 MolecularWeight: 1308.79098

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Descriptors Computed from Structure

Canonical SMILES:

CNC(=O)C(CN1CCCNCCCNCCC1)NC(=O)C2=CC=C(C=C2)CNCCN(CCNCC3=CC=C(C=C3)C(=O)NC(CN4CCCNCCCNCCC4)C(=O)NC)CCNCC5=CC=C(C=C5)C(=O)NC(CN6CCCNCCCNCCC6)C(=O)NC

Isomeric SMILES

CNC(=O)[C@H](CN1CCCNCCCNCCC1)NC(=O)C2=CC=C(C=C2)CNCCN(CCNCC3=CC=C(C=C3)C(=O)N[C@@H](CN4CCCNCCCNCCC4)C(=O)NC)CCNCC5=CC=C(C=C5)C(=O)N[C@@H](CN6CCCNCCCNCCC6)C(=O)NC

InChI

InChI=1S/C69H117N19O6/c1-70-67(92)61(52-86-40-7-31-73-25-4-26-74-32-8-41-86)82-64(89)58-19-13-55(14-20-58)49-79-37-46-85(47-38-80-50-56-15-21-59(22-16-56)65(90)83-62(68(93)71-2)53-87-42-9-33-75-27-5-28-76-34-10-43-87)48-39-81-51-57-17-23-60(24-18-57)66(91)84-63(69(94)72-3)54-88-44-11-35-77-29-6-30-78-36-12-45-88/h13-24,61-63,73-81H,4-12,25-54H2,1-3H3,(H,70,92)(H,71,93)(H,72,94)(H,82,89)(H,83,90)(H,84,91)/t61-,62-,63-/m0/s1