ditert-butyl 2-[4-[(2S)-3-[[1-[[(2S)-4-azanyl-1-(3-naphthalen-1-ylpropylamino)-1,4-bis(oxidanylidene)butan-2-yl]carbamoyl]cyclohexyl]amino]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxidanylidene-ethanoyl]amino]-3-oxidanylidene-propyl]phenyl]-2-fluoranyl-propanedioate

Systemtic Name: ditert-butyl 2-[4-[(2S)-3-[[1-[[(2S)-4-azanyl-1-(3-naphthalen-1-ylpropylamino)-1,4-bis(oxidanylidene)butan-2-yl]carbamoyl]cyclohexyl]amino]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxidanylidene-ethanoyl]amino]-3-oxidanylidene-propyl]phenyl]-2-fluoranyl-propanedioate Openeye Name: ditert-butyl 2-[4-[(2S)-3-[[1-[[(1S)-3-amino-1-[3-(1-naphthyl)propylcarbamoyl]-3-oxo-propyl]carbamoyl]cyclohexyl]amino]-2-[(2-tert-butoxy-2-oxo-acetyl)amino]-3-oxo-propyl]phenyl]-2-fluoro-propanedioate CAS Name: 2-[4-[(2S)-3-[[1-[[[(2S)-4-amino-1-[3-(1-naphthalenyl)propylamino]-1,4-dioxobutan-2-yl]amino]-oxomethyl]cyclohexyl]amino]-2-[[2-[(2-methylpropan-2-yl)oxy]-1,2-dioxoethyl]amino]-3-oxopropyl]phenyl]-2-fluoropropanedioic acid ditert-butyl ester IUPAC Name: ditert-butyl 2-[4-[(2S)-3-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]-3-oxopropyl]phenyl]-2-fluoropropanedioate Traditional Name: 2-[4-[(2S)-3-[[1-[[(1S)-3-amino-3-keto-1-[3-(1-naphthyl)propylcarbamoyl]propyl]carbamoyl]cyclohexyl]amino]-2-[(2-tert-butoxy-2-keto-acetyl)amino]-3-keto-propyl]phenyl]-2-fluoro-malonic acid ditert-butyl ester Formula: C50H66FN5O11 MolecularWeight: 932.084343

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C(=O)NC(CC1=CC=C(C=C1)C(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)F)C(=O)NC2(CCCCC2)C(=O)NC(CC(=O)N)C(=O)NCCCC3=CC=CC4=CC=CC=C43

Isomeric SMILES

CC(C)(C)OC(=O)C(=O)N[C@@H](CC1=CC=C(C=C1)C(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)F)C(=O)NC2(CCCCC2)C(=O)N[C@@H](CC(=O)N)C(=O)NCCCC3=CC=CC4=CC=CC=C43

InChI

InChI=1S/C50H66FN5O11/c1-46(2,3)65-42(61)41(60)54-36(29-31-22-24-34(25-23-31)50(51,44(63)66-47(4,5)6)45(64)67-48(7,8)9)40(59)56-49(26-13-10-14-27-49)43(62)55-37(30-38(52)57)39(58)53-28-16-20-33-19-15-18-32-17-11-12-21-35(32)33/h11-12,15,17-19,21-25,36-37H,10,13-14,16,20,26-30H2,1-9H3,(H2,52,57)(H,53,58)(H,54,60)(H,55,62)(H,56,59)/t36-,37-/m0/s1