16760127 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 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 6 7 8 9 10 11 11 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 34 34 34 35 35 35 36 36 36 37 37 37 39 39 39 40 40 40 41 41 41 42 42 43 43 43 44 44 44 45 45 45 48 48 48 49 49 49 52 52 52 32 31 33 38 46 50 105 47 50 51 53 54 110 54 23 31 65 26 32 68 25 38 69 33 41 83 34 46 85 42 97 98 45 101 102 47 103 104 51 106 107 53 108 109 24 33 55 27 56 57 28 32 58 30 31 59 36 37 60 29 61 62 35 63 64 39 66 67 38 40 70 42 71 72 73 74 75 76 77 78 47 79 80 44 81 82 43 50 84 86 87 48 88 89 51 90 91 46 49 92 53 93 94 52 95 96 54 99 100 2 2 2 2 2 1 1 2 2 2 2 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 23 13 24 33 55 1 1 25 15 28 32 58 1 1 26 14 30 31 59 1 1 34 17 40 38 70 2 1 41 16 43 50 84 1 1 45 19 49 46 92 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 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 11.5991 8.8671 6.135 14.3312 13.8626 2.5369 9.7331 3.403 15.1972 4.269 14.7286 12.9965 7.8671 10.5991 13.3312 5.135 16.0632 10.7331 12.1305 8.001 16.9292 2.5369 7.001 7.001 12.4651 9.7331 6.135 12.4651 11.5991 9.7331 8.8671 11.5991 6.135 15.1972 11.5991 6.135 5.269 14.3312 8.8671 15.1972 4.269 10.7331 4.269 16.0632 12.9965 13.8626 8.8671 3.403 12.9965 3.403 16.0632 13.8626 3.403 13.8626 7.538 7.2131 7.6116 13.0021 10.27 5.5981 12.6772 13.0757 11.3871 10.9885 8.404 10.3437 9.9451 11.136 13.8681 15.7341 11.8112 12.2097 5.515 6.135 6.755 5.579 4.732 4.959 8.2565 8.655 14.9851 14.5866 5.672 4.8059 16.6001 10.521 10.1225 4.8796 4.481 16.2753 16.6738 12.4596 2.7924 3.1909 12.7845 12.386 10.1962 11.27 14.0746 14.4732 12.1305 12.6675 8.001 7.4641 2 16.9292 17.4662 2.5369 2 15.2655 3.44 0.94 3.44 0.94 -6.06 2.44 5.44 0.94 5.44 5.44 -1.56 -1.56 2.44 1.94 2.44 1.94 1.94 -2.06 -5.06 5.44 5.44 5.44 1.94 0.94 1.94 2.44 0.44 0.94 0.44 3.44 1.94 2.44 2.44 2.44 -0.56 -0.56 0.94 1.94 3.94 3.44 2.44 -1.06 3.44 3.94 -4.56 -5.06 4.94 3.94 -3.56 1.94 4.94 -3.06 4.94 -2.06 1.63 0.3574 1.0477 1.63 2.75 0.13 0.3574 1.0477 1.0226 0.3323 2.75 3.3323 4.0226 1.63 2.75 2.75 -1.1426 -0.4523 -0.56 -1.18 -0.56 1.4769 1.25 0.4031 4.0477 3.3574 4.0226 3.3323 1.63 2.75 1.63 -0.4774 -1.1677 3.3323 4.0226 3.3574 4.0477 -4.25 4.0477 3.3574 -2.9774 -3.6677 -2.37 -2.37 -3.6426 -2.9523 -5.68 -4.75 6.06 5.13 2.13 6.06 5.13 6.06 5.13 -1.87 5 5 6 6 6 5 23 25 26 34 41 45 13 15 14 17 16 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1350 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 29 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07FFC00000000000000000000000000000000000000000000000000000000000000001E00100800000D28C18004020802C00200080001901800000000000000000081880000024012008020144000041600900001BC1F020C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S)-4-amino-5-[[(1S)-4-amino-1-[[(1S)-5-amino-1-[[(1S)-4-amino-1-[[(1S)-1-[[(1S)-4-amino-1-carboxy-4-oxo-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-4-oxo-butyl]carbamoyl]pentyl]carbamoyl]-4-oxo-butyl]amino]-5-oxo-pentanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S)-4-amino-5-[[(2S)-5-amino-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (4<I>S</I>)-4-amino-5-[[(2<I>S</I>)-5-amino-1-[[(2<I>S</I>)-6-amino-1-[[(2<I>S</I>)-5-amino-1-[[(2<I>S</I>)-1-[[(1<I>S</I>)-4-amino-1-carboxy-4-oxobutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S)-4-amino-5-[[(2S)-5-amino-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S)-4-azanyl-5-[[(2S)-5-azanyl-1-[[(2S)-6-azanyl-1-[[(2S)-5-azanyl-1-[[(2S)-1-[[(2S)-5-azanyl-1-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-5-oxidanylidene-pentanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S)-4-amino-5-[[(1S)-4-amino-1-[[(1S)-5-amino-1-[[(1S)-4-amino-1-[[(1S)-1-[[(1S)-4-amino-1-carboxy-4-keto-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-4-keto-butyl]carbamoyl]pentyl]carbamoyl]-4-keto-butyl]amino]-5-keto-valeric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C32H56N10O12/c1-16(2)15-22(31(52)41-21(32(53)54)9-12-25(37)45)42-30(51)20(8-11-24(36)44)40-28(49)18(5-3-4-14-33)39-29(50)19(7-10-23(35)43)38-27(48)17(34)6-13-26(46)47/h16-22H,3-15,33-34H2,1-2H3,(H2,35,43)(H2,36,44)(H2,37,45)(H,38,48)(H,39,50)(H,40,49)(H,41,52)(H,42,51)(H,46,47)(H,53,54)/t17-,18-,19-,20-,21-,22-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LEGODIOSYOMRCQ-WLNPFYQQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -9.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 772.40791726 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C32H56N10O12 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 772.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CC(C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 401 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 772.40791726 54 6 6 0 0 0 0 0 1 -1