71464681 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 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 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 2 3 4 4 5 6 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 18 18 21 21 21 22 23 24 24 24 25 25 25 26 26 26 27 27 29 29 30 30 30 31 31 32 32 33 33 35 36 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 45 45 46 46 19 20 28 34 82 34 44 47 85 14 20 52 17 28 57 19 24 58 22 23 59 25 73 74 44 83 84 15 19 48 16 49 50 18 23 20 21 51 22 29 27 53 54 31 55 26 34 56 28 30 60 32 61 62 37 38 33 63 36 64 65 35 66 39 40 35 67 68 44 69 70 41 71 42 72 45 75 46 76 43 77 43 78 79 47 80 47 81 2 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 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 14 8 15 19 48 1 1 17 9 21 20 51 2 1 24 10 26 34 56 1 1 25 12 30 28 60 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 8.6173 6.9244 6.2566 10.9315 9.2851 2.9639 14.2242 8.5708 7.5457 9.9064 6.9709 6.21 2.6067 8.2601 7.2816 6.9709 8.2136 6.0247 8.9279 7.9029 9.1921 6.0247 7.5545 10.5743 5.8994 11.5528 9.5027 6.5672 5.1587 4.9209 5.1587 12.2206 4.2926 10.2636 4.2926 4.253 10.4812 8.8349 13.1991 11.91 10.7919 9.1456 10.1241 3.2745 13.867 12.5778 13.5563 7.846 7.261 6.6678 7.6069 9.1774 9.2126 9.8059 8.1745 10.7669 7.7383 10.099 7.1635 5.4853 12.0791 11.3215 5.1587 4.3945 5.1521 5.1587 3.7557 3.7557 4.7794 4.0218 10.8953 8.2282 5.796 6.8167 13.3917 11.3033 11.3986 8.7315 10.3167 14.4736 12.3852 10.7388 2 2.7993 14.8308 -2.5197 0.6637 1.408 -3.8021 -3.264 2.4842 -4.8783 0.1256 2.5648 -1.363 -3.5911 4.0534 4.179 -0.8249 -1.0311 -1.9816 1.8205 -2.2864 -1.5692 0.8699 2.0267 -3.2864 -2.7864 -2.1073 3.1028 -1.901 2.9772 2.3586 -1.7864 2.8966 -3.7864 -2.6453 -2.2864 -3.0578 -3.2864 3.6409 3.1834 3.7215 -2.4391 -3.5959 4.1339 4.672 4.8783 3.4347 -3.1834 -4.3402 -4.1339 -0.3634 -0.4114 -0.9437 1.6926 0.2535 1.407 1.9393 -2.7864 -1.5179 3.1541 -0.7736 -4.1804 3.5643 -1.5734 -1.3258 -1.1664 2.569 2.3214 -4.4064 -1.9764 -3.5964 3.9686 4.2162 2.722 3.5936 4.5148 4.1812 -1.8498 -3.7237 4.2618 5.1335 5.4676 -3.0556 -4.9295 -4.3914 4.0512 4.7683 -4.7504 8 8 6 8 8 5 8 8 8 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 14 16 16 17 18 18 22 24 25 27 27 29 31 32 32 33 37 38 39 40 41 42 45 46 22 23 8 18 23 9 22 29 31 10 12 37 38 33 35 39 40 35 41 42 45 46 43 43 47 47 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1080 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB8000000000000000000000000000001600000003060C000000000005801F400001E00100800000C2CC19E043CCEF2C99200A80335F75C0082802031222008D9A1BE6C980A66F2C291B394700864D611D8D8079CCBE08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxo-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-1,5-dioxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-bis(azanyl)-5-oxidanylidene-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-keto-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C34H38N6O7/c35-25(14-15-30(36)42)31(43)38-27(16-20-6-2-1-3-7-20)32(44)39-28(18-22-19-37-26-9-5-4-8-24(22)26)33(45)40-29(34(46)47)17-21-10-12-23(41)13-11-21/h1-13,19,25,27-29,37,41H,14-18,35H2,(H2,36,42)(H,38,43)(H,39,44)(H,40,45)(H,46,47)/t25-,27-,28-,29-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UNAMJIYDGRQWFH-AMEOFWRWSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 642.28019757 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H38N6O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 642.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CC(C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)O)NC(=O)C(CCC(=O)N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O)NC(=O)[C@H](CCC(=O)N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 230 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 642.28019757 47 4 4 0 0 0 0 0 1 -1