(E,3R,5S)-7-[2-(4-fluorophenyl)-3-[2-[2-[[[(2S)-1-oxidanylidene-1-propan-2-yloxy-propan-2-yl]amino]-phenoxy-phosphoryl]ethylamino]phenyl]-4-(phenylcarbamoyl)-5-propan-2-yl-pyrrol-1-yl]-3,5-bis(oxidanyl)hept-6-enoic acid

Systemtic Name: (E,3R,5S)-7-[2-(4-fluorophenyl)-3-[2-[2-[[[(2S)-1-oxidanylidene-1-propan-2-yloxy-propan-2-yl]amino]-phenoxy-phosphoryl]ethylamino]phenyl]-4-(phenylcarbamoyl)-5-propan-2-yl-pyrrol-1-yl]-3,5-bis(oxidanyl)hept-6-enoic acid Openeye Name: (E,3R,5S)-7-[2-(4-fluorophenyl)-3-[2-[2-[[[(1S)-2-isopropoxy-1-methyl-2-oxo-ethyl]amino]-phenoxy-phosphoryl]ethylamino]phenyl]-5-isopropyl-4-(phenylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxy-hept-6-enoic acid CAS Name: (E,3R,5S)-7-[4-[anilino(oxo)methyl]-2-(4-fluorophenyl)-3-[2-[2-[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]ethylamino]phenyl]-5-propan-2-yl-1-pyrrolyl]-3,5-dihydroxy-6-heptenoic acid IUPAC Name: (E,3R,5S)-7-[2-(4-fluorophenyl)-3-[2-[2-[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]ethylamino]phenyl]-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoic acid Traditional Name: (E,3R,5S)-7-[2-(4-fluorophenyl)-3-[2-[2-[[[(1S)-2-isopropoxy-2-keto-1-methyl-ethyl]amino]-phenoxy-phosphoryl]ethylamino]phenyl]-5-isopropyl-4-(phenylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxy-hept-6-enoic acid Formula: C47H54FN4O9P MolecularWeight: 868.925224

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=C(C(=C(N1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3NCCP(=O)(NC(C)C(=O)OC(C)C)OC4=CC=CC=C4)C(=O)NC5=CC=CC=C5

Isomeric SMILES

C[C@@H](C(=O)OC(C)C)NP(=O)(CCNC1=CC=CC=C1C2=C(N(C(=C2C(=O)NC3=CC=CC=C3)C(C)C)/C=C/[C@H](C[C@H](CC(=O)O)O)O)C4=CC=C(C=C4)F)OC5=CC=CC=C5

InChI

InChI=1S/C47H54FN4O9P/c1-30(2)44-43(46(57)50-35-14-8-6-9-15-35)42(45(33-20-22-34(48)23-21-33)52(44)26-24-36(53)28-37(54)29-41(55)56)39-18-12-13-19-40(39)49-25-27-62(59,61-38-16-10-7-11-17-38)51-32(5)47(58)60-31(3)4/h6-24,26,30-32,36-37,49,53-54H,25,27-29H2,1-5H3,(H,50,57)(H,51,59)(H,55,56)/b26-24+/t32-,36+,37+,62?/m0/s1