ditert-butyl 7-[(2S)-2-[[4-[[2-[bis[2-[[4-[[(2S)-3-[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]-1-(methylamino)-1-oxidanylidene-propan-2-yl]carbamoyl]phenyl]methylamino]ethyl]amino]ethylamino]methyl]phenyl]carbonylamino]-3-(methylamino)-3-oxidanylidene-propyl]-1,4,7-triazonane-1,4-dicarboxylate

Systemtic Name: ditert-butyl 7-[(2S)-2-[[4-[[2-[bis[2-[[4-[[(2S)-3-[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]-1-(methylamino)-1-oxidanylidene-propan-2-yl]carbamoyl]phenyl]methylamino]ethyl]amino]ethylamino]methyl]phenyl]carbonylamino]-3-(methylamino)-3-oxidanylidene-propyl]-1,4,7-triazonane-1,4-dicarboxylate Openeye Name: ditert-butyl 7-[(2S)-2-[[4-[[2-[bis[2-[[4-[[(1S)-1-[[4,7-bis(tert-butoxycarbonyl)-1,4,7-triazonan-1-yl]methyl]-2-(methylamino)-2-oxo-ethyl]carbamoyl]phenyl]methylamino]ethyl]amino]ethylamino]methyl]benzoyl]amino]-3-(methylamino)-3-oxo-propyl]-1,4,7-triazonane-1,4-dicarboxylate CAS Name: 7-[(2S)-2-[[[4-[[2-[bis[2-[[4-[[[(2S)-3-[4,7-bis[(2-methylpropan-2-yl)oxy-oxomethyl]-1,4,7-triazonan-1-yl]-1-(methylamino)-1-oxopropan-2-yl]amino]-oxomethyl]phenyl]methylamino]ethyl]amino]ethylamino]methyl]phenyl]-oxomethyl]amino]-3-(methylamino)-3-oxopropyl]-1,4,7-triazonane-1,4-dicarboxylic acid ditert-butyl ester IUPAC Name: ditert-butyl 7-[(2S)-2-[[4-[[2-[bis[2-[[4-[[(2S)-3-[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]methylamino]ethyl]amino]ethylamino]methyl]benzoyl]amino]-3-(methylamino)-3-oxopropyl]-1,4,7-triazonane-1,4-dicarboxylate Traditional Name: 7-[(2S)-2-[[4-[[2-[bis[2-[[4-[[(1S)-1-[[4,7-bis(tert-butoxycarbonyl)-1,4,7-triazonan-1-yl]methyl]-2-keto-2-(methylamino)ethyl]carbamoyl]benzyl]amino]ethyl]amino]ethylamino]methyl]benzoyl]amino]-3-keto-3-(methylamino)propyl]-1,4,7-triazonane-1,4-dicarboxylic acid ditert-butyl ester Formula: C90H147N19O18 MolecularWeight: 1783.24668

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCN(CCN(CC1)C(=O)OC(C)(C)C)CC(C(=O)NC)NC(=O)C2=CC=C(C=C2)CNCCN(CCNCC3=CC=C(C=C3)C(=O)NC(CN4CCN(CCN(CC4)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)NC)CCNCC5=CC=C(C=C5)C(=O)NC(CN6CCN(CCN(CC6)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)NC

Isomeric SMILES

CC(C)(C)OC(=O)N1CCN(CCN(CC1)C(=O)OC(C)(C)C)C[C@@H](C(=O)NC)NC(=O)C2=CC=C(C=C2)CNCCN(CCNCC3=CC=C(C=C3)C(=O)N[C@@H](CN4CCN(CCN(CC4)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)NC)CCNCC5=CC=C(C=C5)C(=O)N[C@@H](CN6CCN(CCN(CC6)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)NC

InChI

InChI=1S/C90H147N19O18/c1-85(2,3)122-79(116)104-46-40-101(41-47-105(53-52-104)80(117)123-86(4,5)6)61-70(76(113)91-19)97-73(110)67-28-22-64(23-29-67)58-94-34-37-100(38-35-95-59-65-24-30-68(31-25-65)74(111)98-71(77(114)92-20)62-102-42-48-106(81(118)124-87(7,8)9)54-55-107(49-43-102)82(119)125-88(10,11)12)39-36-96-60-66-26-32-69(33-27-66)75(112)99-72(78(115)93-21)63-103-44-50-108(83(120)126-89(13,14)15)56-57-109(51-45-103)84(121)127-90(16,17)18/h22-33,70-72,94-96H,34-63H2,1-21H3,(H,91,113)(H,92,114)(H,93,115)(H,97,110)(H,98,111)(H,99,112)/t70-,71-,72-/m0/s1