16399885 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 16 9 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 16 16 18 19 19 20 20 20 21 21 21 22 22 23 23 23 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 33 33 34 34 35 35 36 36 22 31 37 17 18 25 26 24 25 15 16 18 17 21 50 19 25 52 24 30 58 13 14 17 38 15 39 40 16 41 42 43 44 45 46 19 20 47 22 48 49 23 24 51 53 54 55 56 57 27 28 29 59 60 61 62 63 64 65 66 67 32 68 69 70 71 72 33 34 35 73 36 74 37 75 37 76 1 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 19 10 20 18 47 2 1 21 9 23 24 51 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 2.866 8.9282 5.4641 7.1962 4.5981 8.9282 3.732 6.3301 7.1962 5.4641 8.0622 6.3301 5.4641 7.1962 5.4641 7.1962 6.3301 6.3301 5.4641 4.5981 7.1962 3.732 6.3301 8.0622 4.5981 3.732 2.866 4.232 3.232 8.9282 2 8.9282 8.0622 9.7942 8.0622 9.7942 8.9282 6.8671 5.252 4.8535 7.8067 7.4082 4.8535 5.252 7.4082 7.8067 6.001 4.9966 4.1996 7.7331 6.6592 6.001 3.3335 4.1306 6.6401 5.7932 6.0201 7.5252 2.556 2.3291 3.176 3.6951 4.542 4.769 3.769 2.922 2.6951 9.1403 9.5388 1.69 1.4631 2.31 7.5252 10.3312 7.5252 10.3312 -3.567 7.933 0.933 -4.067 -6.567 1.933 -5.067 -2.567 0.933 -5.067 3.433 -0.567 -1.067 -1.067 -2.067 -2.067 0.433 -3.567 -4.067 -3.567 1.933 -4.067 2.433 2.433 -5.567 -7.067 -7.567 -7.933 -6.201 3.933 -4.067 4.933 5.433 5.433 6.433 6.433 6.933 -0.257 -0.4844 -1.1746 -1.1746 -0.4844 -1.9593 -2.6496 -2.6496 -1.9593 -4.377 -3.092 -3.092 0.623 1.623 -5.377 -4.5419 -4.5419 2.97 2.743 1.8961 3.743 -7.03 -7.877 -8.1039 -8.243 -8.47 -7.623 -5.891 -5.664 -6.511 3.3504 4.0407 -3.53 -4.377 -4.6039 5.123 5.123 6.743 6.743 5 5 8 8 8 8 8 8 19 21 32 32 33 34 35 36 10 9 33 34 35 36 37 37 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 777 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB9004000000000000000000000000000000000003C4000000000000000010000001F04100000000D6CC5D80CB20883C00408880221521800820000200010088881880489086032A091319C20086096008888071480000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 tert-butyl N-[(1S)-1-[4-[[(1S)-2-[(4-fluorophenyl)methylamino]-1-methyl-2-oxo-ethyl]carbamoyl]piperidine-1-carbonyl]-3-methylsulfanyl-propyl]carbamate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2S)-1-[4-[[[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]amino]-oxomethyl]-1-piperidinyl]-4-(methylthio)-1-oxobutan-2-yl]carbamic acid tert-butyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>tert</I>-butyl <I>N</I>-[(2<I>S</I>)-1-[4-[[(2<I>S</I>)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 tert-butyl N-[(2S)-1-[4-[[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 tert-butyl N-[(2S)-1-[4-[[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxidanylidene-propan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]carbamate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(1S)-1-[4-[[(1S)-2-[(4-fluorobenzyl)amino]-2-keto-1-methyl-ethyl]carbamoyl]piperidine-1-carbonyl]-3-(methylthio)propyl]carbamic acid tert-butyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C26H39FN4O5S/c1-17(22(32)28-16-18-6-8-20(27)9-7-18)29-23(33)19-10-13-31(14-11-19)24(34)21(12-15-37-5)30-25(35)36-26(2,3)4/h6-9,17,19,21H,10-16H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t17-,21-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VLJLJGASSMFFLW-UWJYYQICSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 538.26251969 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H39FN4O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 538.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C(=O)NCC1=CC=C(C=C1)F)NC(=O)C2CCN(CC2)C(=O)C(CCSC)NC(=O)OC(C)(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@H](C(=O)NCC1=CC=C(C=C1)F)NC(=O)C2CCN(CC2)C(=O)[C@H](CCSC)NC(=O)OC(C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 142 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 538.26251969 37 2 2 0 0 0 0 0 1 -1