44201535 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 77 78 79 80 81 82 83 84 85 86 87 88 89 90 8 8 8 8 8 8 8 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 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 1 1 1 1 1 1 1 2 2 3 4 5 6 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 15 15 18 18 18 19 19 20 20 20 22 22 22 23 23 23 24 24 24 25 25 27 27 28 28 29 29 30 30 31 31 31 32 32 32 33 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 41 41 42 42 43 43 44 12 21 24 26 16 17 21 26 28 89 17 22 23 15 16 54 11 13 16 45 17 46 47 15 19 48 25 49 50 18 20 21 51 52 53 26 55 56 29 30 34 57 58 27 59 60 28 61 62 31 32 33 39 63 37 38 64 65 35 66 36 67 68 69 70 71 72 73 74 75 76 43 77 40 78 40 79 41 80 42 81 82 83 84 44 85 44 86 87 88 90 1 1 1 1 2 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 10 11 16 13 45 2 1 12 1 15 19 48 1 1 14 18 21 20 51 2 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 77 78 79 80 81 82 83 84 85 86 87 88 89 90 12.3923 14.1244 8.9282 6.3301 11.5263 14.9904 6.3301 5.4641 9.7942 8.0622 7.1962 11.5263 8.0622 13.2583 10.6603 8.9282 6.3301 13.2583 11.5263 14.1244 12.3923 4.5981 5.4641 14.9904 7.1962 14.1244 3.732 6.3301 10.6603 12.3923 15.8564 14.4904 15.4904 14.9904 10.6603 12.3923 2.866 3.732 7.1962 11.5263 2 2.866 15.8564 2 8.0622 7.5947 6.7976 12.0632 8.2742 8.6728 13.7953 11.0588 10.2617 9.7942 13.0463 12.6477 13.7258 14.5229 4.1996 4.9966 5.252 4.8535 6.6592 6.5422 6.9407 10.1233 12.9292 16.1664 16.3933 15.5464 15.0273 14.1804 13.9534 14.9534 15.8004 16.0273 14.9904 10.1233 12.9292 2.866 4.269 6.6592 7.7331 11.5263 1.4631 2.866 15.8564 16.3933 6.8671 1.4631 -0.933 3.067 0.067 -2.433 0.567 1.567 1.567 -0.933 -1.433 -1.433 -0.933 -1.433 -2.433 0.567 -0.933 -0.933 -1.433 1.567 -2.433 0.067 0.067 -1.433 0.067 3.567 -2.933 2.067 -0.933 0.567 -2.933 -2.933 4.067 4.433 2.701 0.567 -3.933 -3.933 -1.433 0.067 -3.933 -4.433 -0.933 0.567 0.067 0.067 -0.813 -0.4581 -0.4581 -1.743 -3.0156 -2.3253 0.877 -0.4581 -0.4581 -2.053 2.1496 1.4593 -0.408 -0.408 -1.908 -1.908 0.6496 -0.0407 -2.623 -0.0156 0.6746 -2.623 -2.623 3.53 4.377 4.6039 4.743 4.97 4.123 2.391 2.164 3.011 1.187 -4.243 -4.243 -2.053 0.377 -4.243 -4.243 -5.053 -1.243 1.187 -0.553 0.377 1.877 0.377 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 10 12 14 19 19 27 27 29 30 35 36 37 38 41 42 11 1 18 29 30 37 38 35 36 40 40 41 42 44 44 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 932 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 21 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07F3800000000000000000000000000000000000000306000000000000000014000001E00100800000D54E19806320883C00600880221D21800820000200000088881080C880A363280B11987300864D60198A807DFC0A00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 O1-[(1R)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxo-ethyl]pent-4-enoyl]amino]-1-phenyl-ethyl] O4-tert-butyl (2S)-2-allylbutanedioate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-prop-2-enylbutanedioic acid O4-tert-butyl ester O1-[(1R)-2-[[(2S)-2-[2-[2-hydroxyethyl-(phenylmethyl)amino]-2-oxoethyl]-1-oxopent-4-enyl]amino]-1-phenylethyl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-<I>O</I>-[(1<I>R</I>)-2-[[(2<I>S</I>)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] 4-<I>O</I>-<I>tert</I>-butyl (2<I>S</I>)-2-prop-2-enylbutanedioate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-O-[(1R)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] 4-O-tert-butyl (2S)-2-prop-2-enylbutanedioate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 O4-tert-butyl O1-[(1R)-2-[[(2S)-2-[2-[2-hydroxyethyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl]pent-4-enoyl]amino]-1-phenyl-ethyl] (2S)-2-prop-2-enylbutanedioate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-allylsuccinic acid O1-[(1R)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-keto-ethyl]pent-4-enoyl]amino]-1-phenyl-ethyl] ester O4-tert-butyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C35H46N2O7/c1-6-14-28(22-31(39)37(20-21-38)25-26-16-10-8-11-17-26)33(41)36-24-30(27-18-12-9-13-19-27)43-34(42)29(15-7-2)23-32(40)44-35(3,4)5/h6-13,16-19,28-30,38H,1-2,14-15,20-25H2,3-5H3,(H,36,41)/t28-,29-,30-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WJQATXBGLUEQFK-DTXPUJKBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 606.33050181 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C35H46N2O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 606.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)OC(=O)CC(CC=C)C(=O)OC(CNC(=O)C(CC=C)CC(=O)N(CCO)CC1=CC=CC=C1)C2=CC=CC=C2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)OC(=O)C[C@H](CC=C)C(=O)O[C@@H](CNC(=O)[C@@H](CC=C)CC(=O)N(CCO)CC1=CC=CC=C1)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 122 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 606.33050181 44 3 3 0 0 0 0 0 1 -1