methyl (2S)-6-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[(E)-6-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[[(5S)-6-methoxy-6-oxidanylidene-5-(phenylmethoxycarbonylamino)hexyl]carbamoyl]-1,3-dihydroisoindol-2-yl]-6-oxidanylidene-hex-3-enoyl]-1,3-dihydroisoindol-5-yl]carbonylamino]-2-(phenylmethoxycarbonylamino)hexanoate

Systemtic Name: methyl (2S)-6-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[(E)-6-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[[(5S)-6-methoxy-6-oxidanylidene-5-(phenylmethoxycarbonylamino)hexyl]carbamoyl]-1,3-dihydroisoindol-2-yl]-6-oxidanylidene-hex-3-enoyl]-1,3-dihydroisoindol-5-yl]carbonylamino]-2-(phenylmethoxycarbonylamino)hexanoate Openeye Name: methyl (2S)-2-(benzyloxycarbonylamino)-6-[[2-[(E)-6-[5-[[(5S)-5-(benzyloxycarbonylamino)-6-methoxy-6-oxo-hexyl]carbamoyl]-6-[2-(4-fluorophenyl)ethylcarbamoyl]isoindolin-2-yl]-6-oxo-hex-3-enoyl]-6-[2-(4-fluorophenyl)ethylcarbamoyl]isoindoline-5-carbonyl]amino]hexanoate CAS Name: (2S)-6-[[[6-[[2-(4-fluorophenyl)ethylamino]-oxomethyl]-2-[(E)-6-[5-[[2-(4-fluorophenyl)ethylamino]-oxomethyl]-6-[[[(5S)-6-methoxy-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-oxomethyl]-1,3-dihydroisoindol-2-yl]-1,6-dioxohex-3-enyl]-1,3-dihydroisoindol-5-yl]-oxomethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid methyl ester IUPAC Name: methyl (2S)-6-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[(E)-6-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[[(5S)-6-methoxy-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoyl]-1,3-dihydroisoindol-2-yl]-6-oxohex-3-enoyl]-1,3-dihydroisoindole-5-carbonyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate Traditional Name: (2S)-2-(benzyloxycarbonylamino)-6-[[2-[(E)-6-[5-[[(5S)-5-(benzyloxycarbonylamino)-6-keto-6-methoxy-hexyl]carbamoyl]-6-[2-(4-fluorophenyl)ethylcarbamoyl]isoindolin-2-yl]-6-keto-hex-3-enoyl]-6-[2-(4-fluorophenyl)ethylcarbamoyl]isoindoline-5-carbonyl]amino]hexanoic acid methyl ester Formula: C72H78F2N8O14 MolecularWeight: 1317.431726

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CCCCNC(=O)C1=CC2=C(CN(C2)C(=O)CC=CCC(=O)N3CC4=C(C3)C=C(C(=C4)C(=O)NCCCCC(C(=O)OC)NC(=O)OCC5=CC=CC=C5)C(=O)NCCC6=CC=C(C=C6)F)C=C1C(=O)NCCC7=CC=C(C=C7)F)NC(=O)OCC8=CC=CC=C8

Isomeric SMILES

COC(=O)[C@H](CCCCNC(=O)C1=CC2=C(CN(C2)C(=O)C/C=C/CC(=O)N3CC4=C(C3)C=C(C(=C4)C(=O)NCCCC[C@@H](C(=O)OC)NC(=O)OCC5=CC=CC=C5)C(=O)NCCC6=CC=C(C=C6)F)C=C1C(=O)NCCC7=CC=C(C=C7)F)NC(=O)OCC8=CC=CC=C8

InChI

InChI=1S/C72H78F2N8O14/c1-93-69(89)61(79-71(91)95-45-49-15-5-3-6-16-49)19-11-13-33-75-65(85)57-37-51-41-81(43-53(51)39-59(57)67(87)77-35-31-47-23-27-55(73)28-24-47)63(83)21-9-10-22-64(84)82-42-52-38-58(60(40-54(52)44-82)68(88)78-36-32-48-25-29-56(74)30-26-48)66(86)76-34-14-12-20-62(70(90)94-2)80-72(92)96-46-50-17-7-4-8-18-50/h3-10,15-18,23-30,37-40,61-62H,11-14,19-22,31-36,41-46H2,1-2H3,(H,75,85)(H,76,86)(H,77,87)(H,78,88)(H,79,91)(H,80,92)/b10-9+/t61-,62-/m0/s1