71417318 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 8 8 8 8 7 7 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 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 21 21 21 23 23 23 24 24 25 25 25 26 26 26 28 28 29 29 30 30 30 31 32 33 33 33 34 34 35 35 37 37 38 38 39 40 40 41 41 42 42 43 43 44 20 22 27 36 18 22 59 19 24 67 20 25 68 27 30 72 31 32 75 36 84 85 12 13 14 45 15 46 47 16 48 49 18 50 51 17 52 53 17 54 55 56 57 20 58 21 22 60 23 61 62 24 63 64 65 66 26 27 69 28 70 71 29 31 32 34 33 36 73 74 35 37 76 77 38 78 39 79 40 41 39 80 81 42 82 43 83 44 86 44 87 88 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 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 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 18 5 20 14 58 2 1 19 6 21 22 60 1 1 25 7 26 27 69 1 1 30 8 33 36 73 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 77 78 79 80 81 82 83 84 85 86 87 88 4.6318 3.9639 6.3246 9.928 5.2531 3.8163 6.2781 7.6138 4.6783 9.5708 7.2101 6.5422 8.1886 6.8994 6.8529 8.4993 7.8314 5.9209 3.6067 5.6103 2.612 4.2746 2.2069 2.9512 5.9674 4.9889 6.6353 4.6783 3.732 8.2816 5.2619 3.732 7.971 2.866 2.866 9.2601 8.6388 2 2 8.3282 9.6173 8.996 10.2852 9.9745 7.6242 5.9953 6.1597 8.2092 8.8024 6.92 7.5132 6.8323 6.2391 9.0462 8.8818 8.3578 7.6002 6.1135 5.4457 4.2059 2.022 2.7399 1.8433 1.6694 3.3165 2.4911 4.3832 6.8848 5.5534 4.9684 4.3751 7.8064 8.4742 5.8819 4.8709 7.424 7.5884 2.866 2.866 1.4631 1.4631 7.7215 9.8099 10.1775 9.1567 8.8034 10.8918 10.3886 0.9731 1.7174 -2.2104 -2.336 2.8741 4.39 0.435 -1.0536 -3.2818 -0.6412 3.2865 4.0308 3.4928 2.336 4.9814 4.4433 5.1876 2.1298 3.4122 1.1793 3.3094 2.6679 4.2236 4.8915 -0.5155 -0.7218 -1.2598 -1.6723 -1.977 -1.7979 -2.477 -2.977 -2.7484 -1.477 -3.477 -1.5917 -3.4928 -1.977 -2.977 -4.4433 -3.2865 -5.1876 -4.0308 -4.9814 2.8251 4.3229 3.5429 2.8731 3.4054 1.7164 2.2487 5.601 5.0687 4.1512 4.9312 5.5152 5.7628 2.7191 3.4634 3.5716 3.1188 2.7027 4.7258 3.9146 5.3924 5.3071 4.6412 0.5628 -0.0541 -0.1021 -0.6344 -0.4643 -1.2086 -2.477 -3.8711 -2.4564 -3.2364 -0.857 -4.097 -1.667 -3.287 -4.5711 -2.6972 -0.5133 -0.1797 -5.7769 -3.903 -5.4428 8 8 6 6 6 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 9 9 18 19 25 28 28 29 29 30 32 34 35 37 37 38 40 41 42 43 31 32 5 22 7 29 31 32 34 8 35 38 39 40 41 39 42 43 44 44 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 981 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB800000000000000000000000000000162C000003060C000000000005801F400001E00100000000D28C19E043CC0F2C99000A8033577540082802031022008D9A1B864980860F2C091B1942008609600C8C8071889C08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(1R)-2-[[(1S)-2-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(cyclohexylmethyl)-2-oxo-ethyl]pyrrolidine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-pyrrolidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-<I>N</I>-[(2<I>R</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1<I>H</I>-indol-3-yl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]pyrrolidine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(1R)-2-[[(1S)-2-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-1-(cyclohexylmethyl)-2-keto-ethyl]pyrrolidine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C34H44N6O4/c35-31(41)28(18-22-10-3-1-4-11-22)38-34(44)30(20-24-21-37-26-15-8-7-14-25(24)26)40-33(43)29(19-23-12-5-2-6-13-23)39-32(42)27-16-9-17-36-27/h1,3-4,7-8,10-11,14-15,21,23,27-30,36-37H,2,5-6,9,12-13,16-20H2,(H2,35,41)(H,38,44)(H,39,42)(H,40,43)/t27-,28-,29+,30-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CLGKJUVZYXDOGN-ZXYZSCNASA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 600.34240391 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H44N6O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 600.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(CC1)CC(C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC4=CC=CC=C4)C(=O)N)NC(=O)C5CCCN5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(CC1)C[C@H](C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N)NC(=O)[C@@H]5CCCN5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 158 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 600.34240391 44 4 4 0 0 0 0 0 1 -1