71305078 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 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 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 5 6 7 8 9 9 9 10 10 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 24 24 24 25 25 25 27 27 27 28 28 28 29 29 29 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 38 40 40 41 41 42 42 42 43 43 44 44 45 22 23 26 30 37 90 37 38 39 15 30 55 17 26 56 21 22 57 23 32 74 27 38 82 39 91 92 16 22 46 18 47 48 19 23 49 24 25 50 20 51 52 28 29 53 26 33 54 58 59 60 61 62 63 30 31 64 65 66 67 68 69 70 35 71 72 34 37 73 75 76 77 36 78 79 39 80 81 40 41 42 43 83 44 84 85 86 87 45 88 45 89 93 2 2 2 2 1 1 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 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 15 9 16 22 46 1 1 17 10 19 23 49 1 1 21 11 33 26 54 2 1 27 13 31 30 64 2 1 32 12 34 37 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 89 90 91 92 93 8.9282 5.4641 6.3301 9.7942 5.4641 4.5981 13.2583 14.1244 10.6603 5.4641 8.0622 3.732 11.5263 14.9904 9.7942 9.7942 4.5981 10.6603 3.732 3.732 7.1962 8.9282 4.5981 10.6603 11.5263 6.3301 11.5263 2.866 4.5981 10.6603 12.3923 3.732 7.1962 2.866 13.2583 2.866 4.5981 12.3923 14.1244 2 3.732 12.3923 2 3.732 2.866 9.7942 9.1836 9.5822 4.5981 11.1972 3.1215 3.52 3.732 7.7331 11.1972 5.4641 8.0622 10.0403 10.6603 11.2803 11.8363 12.0632 11.2163 12.0632 3.176 2.3291 2.556 4.9081 5.135 4.2881 11.9938 12.7908 4.269 3.1951 7.8162 7.1962 6.5762 2.654 2.2554 13.6569 12.8598 10.9893 1.4631 4.269 13.0123 12.3923 11.7723 1.4631 4.269 6.001 15.5273 14.9904 2.866 2.25 -0.75 -0.25 2.75 -1.75 -3.25 3.75 1.25 1.25 1.25 0.75 -0.75 3.75 2.75 0.75 -0.25 0.75 -0.75 1.25 2.25 1.25 1.25 -0.25 -1.75 -0.25 0.75 2.75 2.75 2.75 2.25 2.25 -1.75 2.25 -2.25 2.75 -3.25 -2.25 4.25 2.25 -3.75 -3.75 5.25 -4.75 -4.75 -5.25 1.37 -0.1423 -0.8326 1.37 -1.06 1.3577 0.6674 2.87 1.56 0.94 1.87 0.13 -1.75 -2.37 -1.75 -0.7869 0.06 0.2869 3.06 3.2869 3.06 2.2131 2.2131 3.06 3.2869 1.775 1.775 -1.44 -0.44 2.25 2.87 2.25 -1.6674 -2.3577 3.225 3.225 4.06 -3.44 -3.44 5.25 5.87 5.25 -5.06 -5.06 -2.06 2.44 3.37 -5.87 5 6 6 5 6 8 8 8 8 8 8 15 17 21 27 32 36 36 40 41 43 44 9 10 11 13 12 40 41 43 44 45 45 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1040 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 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 00000371F07BBC00000000000000000000000000000000000000300000000000000000010000001E00100800000D28C19804320882C00200880221D218000200002000000888818800880A60328091319460002496009888079CCBA08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxo-pentanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-1,5-dioxopentyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-3-phenylpropanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-azanyl-5-oxidanylidene-pentanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-keto-pentanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C31H48N6O8/c1-17(2)14-23(36-28(41)22(34-20(6)38)12-13-26(32)39)29(42)33-19(5)27(40)35-24(15-18(3)4)30(43)37-25(31(44)45)16-21-10-8-7-9-11-21/h7-11,17-19,22-25H,12-16H2,1-6H3,(H2,32,39)(H,33,42)(H,34,38)(H,35,40)(H,36,41)(H,37,43)(H,44,45)/t19-,22-,23-,24-,25-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WQSSBBCNZULATI-WIGBTLJFSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 632.35336251 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C31H48N6O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 632.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(C)NC(=O)C(CC(C)C)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)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=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 2019.06.18 226 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 632.35336251 45 5 5 0 0 0 0 0 1 -1