439221 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 8 8 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 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 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 19 19 19 21 21 21 22 22 22 23 23 23 23 24 24 25 26 26 26 27 27 27 28 28 28 30 30 31 31 31 32 32 32 34 34 34 35 35 35 36 36 36 37 37 37 38 39 39 39 18 20 25 29 33 38 13 15 18 17 25 49 20 34 58 24 33 64 29 30 71 27 38 78 14 20 40 16 41 42 16 43 44 45 46 18 19 47 21 22 48 52 53 54 55 56 57 24 26 32 50 29 51 30 35 59 60 28 33 61 31 62 63 65 66 36 37 67 68 69 70 72 73 74 75 76 77 79 80 81 82 83 84 39 85 86 87 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 7 14 20 40 1 1 17 8 19 18 47 2 1 23 24 32 26 50 2 1 24 10 23 29 51 1 1 27 12 28 33 61 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 9.7942 10.8962 6.3301 7.1962 3.732 2.866 8.9282 8.0622 11.4314 5.4641 6.3301 3.732 9.7372 9.4282 8.1192 8.4282 8.0622 8.9282 7.1962 10.6883 6.3301 7.1962 4.5981 5.4641 7.1962 3.732 4.5981 5.4641 6.3301 7.1962 5.4641 4.5981 4.5981 12.3825 2.866 6.3301 4.5981 2.866 2 9.8342 10.0347 9.3634 7.5528 7.8092 8.493 7.8218 7.5252 6.6592 8.5991 5.135 6.001 6.0201 5.7932 6.6401 7.8162 7.1962 6.5762 11.3025 3.3335 4.1306 4.5981 6.0747 5.6762 6.001 7.4082 7.8067 5.4641 5.2181 4.5981 3.9781 5.7932 12.1909 12.9721 12.5741 3.176 2.3291 2.556 3.732 6.0201 6.8671 6.6401 4.2881 4.0611 4.9081 1.69 1.4631 2.31 2.9728 3.7734 1.9728 -1.5272 -2.5272 -3.0272 4.4728 1.9728 5.4207 -2.5272 -0.0272 -4.5272 5.0606 6.0117 5.0606 6.0117 2.9728 3.4728 3.4728 4.7516 2.9728 4.4728 -1.0272 -1.5272 1.4728 -1.5272 -4.0272 -4.5272 -1.0272 0.4728 -5.5272 -0.0272 -3.0272 5.1117 -1.0272 -6.0272 -6.0272 -4.0272 -4.5272 4.4482 6.1406 6.6283 5.3128 4.5237 6.6283 6.1406 2.6628 3.7828 1.6628 -0.7172 -1.8372 3.5098 2.6628 2.4359 4.4728 5.0928 4.4728 6.0272 -2.0021 -2.0021 -4.6472 -4.6348 -3.9446 -2.8372 -0.1098 0.5805 -6.1472 -0.0272 0.5928 -0.0272 0.2828 4.522 4.9201 5.7014 -0.4902 -0.7172 -1.5641 -5.1472 -6.5641 -6.3372 -5.4902 -5.4902 -6.3372 -6.5641 -3.9902 -4.8372 -5.0641 5 5 6 5 6 13 17 23 24 27 20 8 32 10 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 892 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB800000000000000000000000000000160000000000000000000000000000000001E00100000000D28C18004020003C000000800011010000000000000000000818800000040120080201400000016008000001801000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-1-[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-acetamido-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]acetyl]amino]-3-methyl-butanoyl]-N-methyl-pyrrolidine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-1-[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-acetamido-4-methyl-1-oxopentyl]amino]-3-methyl-1-oxopentyl]amino]-1-oxoethyl]amino]-3-methyl-1-oxobutyl]-N-methyl-2-pyrrolidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-1-[(2<I>S</I>)-2-[[2-[[(2<I>S</I>,3<I>S</I>)-2-[[(2<I>S</I>)-2-acetamido-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]-<I>N</I>-methylpyrrolidine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-1-[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]-N-methylpyrrolidine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-1-[(2S)-2-[2-[[(2S,3S)-2-[[(2S)-2-acetamido-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]ethanoylamino]-3-methyl-butanoyl]-N-methyl-pyrrolidine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-1-[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-acetamido-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]acetyl]amino]-3-methyl-butanoyl]-N-methyl-pyrrolidine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H48N6O6/c1-9-17(6)23(32-24(36)19(13-15(2)3)30-18(7)34)26(38)29-14-21(35)31-22(16(4)5)27(39)33-12-10-11-20(33)25(37)28-8/h15-17,19-20,22-23H,9-14H2,1-8H3,(H,28,37)(H,29,38)(H,30,34)(H,31,35)(H,32,36)/t17-,19-,20-,22-,23-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DPUYCSDGMSDKKV-MKBYFEBXSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 552.36353327 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H48N6O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 552.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)C(C(=O)NCC(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC)NC(=O)C(CC(C)C)NC(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NC)NC(=O)[C@H](CC(C)C)NC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 166 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 552.36353327 39 5 5 0 0 0 0 0 1 -1