71305080 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 8 8 8 8 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 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 6 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 26 26 26 27 27 27 28 28 28 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 39 42 42 42 24 25 29 30 37 83 37 39 41 86 40 41 17 29 52 20 25 53 23 24 54 30 36 72 28 39 75 40 84 85 18 24 43 19 44 45 26 27 46 21 30 47 22 48 49 32 33 50 25 31 51 55 56 57 58 59 60 29 34 61 37 62 63 64 65 66 67 68 69 35 70 71 40 73 74 38 41 76 77 78 79 42 80 81 82 2 2 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 11 18 24 43 1 1 20 12 21 30 47 1 1 23 13 31 25 51 2 1 28 15 34 29 61 2 1 36 14 38 41 76 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 6.3301 7.1962 6.3301 10.6603 5.4641 4.5981 5.4641 11.5263 2.866 9.7942 4.5981 8.0622 5.4641 9.7942 6.3301 3.732 4.5981 3.732 2.866 8.9282 8.9282 9.7942 6.3301 5.4641 7.1962 2 2.866 5.4641 5.4641 9.7942 6.3301 9.7942 10.6603 4.5981 4.5981 10.6603 5.4641 11.5263 6.3301 3.732 10.6603 7.1962 5.135 3.3335 4.1306 2.866 8.9282 8.7162 8.3176 9.2573 5.7932 4.0611 8.0622 4.9272 1.69 1.4631 2.31 3.486 2.866 2.246 5.4641 6.5422 6.9407 10.4142 9.7942 9.1742 10.3503 11.1972 10.9703 3.9875 4.386 9.2573 5.2087 4.8101 6.8671 10.6603 11.8363 12.0632 11.2163 7.5062 7.7331 6.8862 4.9272 3.1951 4.269 11.5263 -0.095 -0.595 0.905 -1.595 -4.595 -3.095 4.405 -5.095 3.905 -5.095 0.905 -2.095 -1.595 -3.095 2.905 5.405 -0.095 -0.595 -0.095 -1.595 -0.595 -0.095 -2.095 -0.595 -1.595 -0.595 0.905 2.405 1.405 -2.095 -3.095 0.905 -0.595 2.905 3.905 -3.595 -3.595 -3.095 3.905 4.405 -4.595 4.405 0.215 -1.07 -1.07 -0.715 -2.215 -0.0124 -0.7027 0.215 -2.405 1.215 -2.715 -1.905 -0.0581 -0.905 -1.1319 0.905 1.525 0.905 3.025 -3.6776 -2.9873 0.905 1.525 0.905 -1.1319 -0.905 -0.0581 3.0127 2.3224 -3.405 3.7973 4.4876 2.595 -2.975 -3.6319 -2.785 -2.5581 3.8681 4.715 4.9419 -4.905 5.715 5.715 -5.715 6 5 6 6 5 17 20 23 28 36 11 12 13 15 14 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1020 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 19 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BBC00000000000000000000000000000000000000000000000000000000000000001E00100800000D28C18004020802C0020008000190180000000000000000008188000002401A0080201440000616009000003F03000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxo-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-[[(1S)-1-[[(1S)-1-carboxyethyl]carbamoyl]-3-methyl-butyl]amino]-4-oxo-butanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-1,5-dioxopentyl]amino]-4-methyl-1-oxopentyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3<I>S</I>)-3-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2<I>S</I>)-1-[[(1<I>S</I>)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-azanyl-5-oxidanylidene-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]pentan-2-yl]amino]-4-oxidanylidene-butanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-keto-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-[[(1S)-1-[[(1S)-1-carboxyethyl]carbamoyl]-3-methyl-butyl]amino]-4-keto-butyric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C26H44N6O10/c1-12(2)9-17(23(38)28-14(5)26(41)42)31-25(40)19(11-21(35)36)32-24(39)18(10-13(3)4)30-22(37)16(29-15(6)33)7-8-20(27)34/h12-14,16-19H,7-11H2,1-6H3,(H2,27,34)(H,28,38)(H,29,33)(H,30,37)(H,31,40)(H,32,39)(H,35,36)(H,41,42)/t14-,16-,17-,18-,19-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AIIMEDSYFQMYRL-GBBGEASQSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -0.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 600.31189162 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H44N6O10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 600.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 263 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 600.31189162 42 5 5 0 0 0 0 0 1 -1