tert-butyl 2-[4-[2-[2-[[3,5-bis[2-[[3,5-bis(prop-2-ynoxy)phenyl]carbonylamino]ethoxy]phenyl]carbonylamino]ethylamino]-2-oxidanylidene-ethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxidanylidene-ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoate

Systemtic Name: tert-butyl 2-[4-[2-[2-[[3,5-bis[2-[[3,5-bis(prop-2-ynoxy)phenyl]carbonylamino]ethoxy]phenyl]carbonylamino]ethylamino]-2-oxidanylidene-ethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxidanylidene-ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoate Openeye Name: tert-butyl 2-[4-[2-[2-[[3,5-bis[2-[[3,5-bis(prop-2-ynoxy)benzoyl]amino]ethoxy]benzoyl]amino]ethylamino]-2-oxo-ethyl]-7,10-bis(2-tert-butoxy-2-oxo-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate CAS Name: 2-[4-[2-[2-[[[3,5-bis[2-[[[3,5-bis(prop-2-ynoxy)phenyl]-oxomethyl]amino]ethoxy]phenyl]-oxomethyl]amino]ethylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid tert-butyl ester IUPAC Name: tert-butyl 2-[4-[2-[2-[[3,5-bis[2-[[3,5-bis(prop-2-ynoxy)benzoyl]amino]ethoxy]benzoyl]amino]ethylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate Traditional Name: 2-[4-[2-[2-[[3,5-bis[2-[(3,5-dipropargyloxybenzoyl)amino]ethoxy]benzoyl]amino]ethylamino]-2-keto-ethyl]-7,10-bis(2-tert-butoxy-2-keto-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid tert-butyl ester Formula: C67H88N8O16 MolecularWeight: 1261.45962

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)NCCNC(=O)C2=CC(=CC(=C2)OCCNC(=O)C3=CC(=CC(=C3)OCC#C)OCC#C)OCCNC(=O)C4=CC(=CC(=C4)OCC#C)OCC#C

Isomeric SMILES

CC(C)(C)OC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)NCCNC(=O)C2=CC(=CC(=C2)OCCNC(=O)C3=CC(=CC(=C3)OCC#C)OCC#C)OCCNC(=O)C4=CC(=CC(=C4)OCC#C)OCC#C

InChI

InChI=1S/C67H88N8O16/c1-14-30-83-52-36-50(37-53(42-52)84-31-15-2)63(81)70-20-34-87-56-40-49(41-57(44-56)88-35-21-71-64(82)51-38-54(85-32-16-3)43-55(39-51)86-33-17-4)62(80)69-19-18-68-58(76)45-72-22-24-73(46-59(77)89-65(5,6)7)26-28-75(48-61(79)91-67(11,12)13)29-27-74(25-23-72)47-60(78)90-66(8,9)10/h1-4,36-44H,18-35,45-48H2,5-13H3,(H,68,76)(H,69,80)(H,70,81)(H,71,82)