25100543 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 8 8 8 8 8 8 8 8 8 8 8 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 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 4 5 6 7 7 8 9 9 10 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 24 24 24 26 26 28 28 28 29 30 32 32 32 33 33 34 34 34 35 35 36 36 37 37 38 38 38 39 39 40 40 41 41 42 43 45 45 46 46 47 47 48 48 49 49 52 52 53 53 55 56 56 57 57 25 27 31 44 91 43 44 50 95 51 54 96 55 57 101 20 25 62 22 31 66 29 30 70 27 34 71 28 43 74 49 55 90 51 92 93 56 99 100 21 27 58 23 59 60 24 25 61 26 30 33 63 64 29 35 31 32 65 36 67 37 68 69 40 41 38 44 72 39 73 42 75 45 46 51 76 77 42 78 47 79 48 80 81 49 52 82 53 83 50 84 50 85 86 87 54 88 54 89 56 57 94 97 98 2 2 2 1 1 2 2 1 1 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 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 20 12 21 27 58 1 1 22 13 24 25 61 1 1 28 16 32 31 65 2 1 34 15 38 44 72 1 1 56 19 57 55 94 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 6.3496 8.0425 5.6818 11.6458 3.9889 11.2886 9.8599 11.3352 3.1034 5.8994 2.6067 7.9959 6.9709 6.3961 9.3316 5.6352 4.6102 10.046 4.5637 7.6853 6.7068 7.6388 6.3961 8.6173 7.3281 5.4499 8.3531 5.3246 5.4499 6.9797 5.9924 4.3461 8.9279 9.9995 4.5839 4.5839 4.0354 9.6888 3.7178 8.2601 9.9064 3.7178 4.9674 10.978 3.0569 4.7032 8.5708 10.2171 5.278 9.5492 10.3567 2.7462 4.3926 3.4141 4.9209 4.253 3.2745 8.292 6.6862 6.093 7.0321 8.6026 8.6378 9.2311 5.9312 7.1635 7.5997 4.3255 3.7322 6.5887 9.5242 10.1921 4.5839 6.2419 4.5839 9.1419 9.3063 3.1809 7.6534 10.3205 3.1809 2.6428 5.3099 8.1567 10.8238 5.825 5.6606 2.1396 4.8066 4.0035 12.2525 10.4601 9.4393 3.839 10.4666 2.4967 2.7482 3.5058 4.1496 5.1704 2 -1.5289 -4.7123 -0.7846 -4.838 2.3988 -3.1431 3.6362 -5.7885 -3.0981 5.4566 6.5328 -2.067 0.3722 -5.7837 -3.5556 1.8608 4.2999 -6.9452 6.9452 -3.0175 -3.2237 -0.3722 -4.1742 -0.1659 -1.3227 -4.479 -3.7618 0.9102 -5.479 -4.979 0.1659 0.704 0.7846 -4.2999 -3.979 -5.979 -0.2465 -5.2504 -4.479 1.5289 0.9908 -5.479 2.6051 -4.0937 -0.4527 -0.9908 2.4794 1.9413 3.5556 2.6856 -5.9947 -1.4032 -1.9413 -2.1476 5.2504 5.9947 5.7885 -2.8896 -2.604 -3.1364 -0.5 -1.9391 -0.7856 -0.2533 1.0381 0.9615 -4.979 1.3237 0.7914 -6.373 -2.9662 -3.7106 -3.359 1.9886 -6.599 -4.9584 -5.7383 -4.169 1.401 0.5293 -5.789 0.0087 -0.863 2.9409 2.0692 3.2636 4.0435 -1.5311 -2.4028 4.172 -4.7101 -7.4067 -7.0731 6.4562 3.764 -3.2259 5.4608 5.2132 7.4067 7.0731 6.4049 8 8 6 5 8 8 8 8 6 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 6 14 14 20 22 23 23 26 26 28 29 33 33 34 35 36 37 37 39 40 41 45 46 47 48 52 53 56 29 30 12 13 26 30 29 35 16 36 40 41 15 39 42 45 46 42 47 48 52 53 50 50 54 54 19 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1400 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 20 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC000000000000000000000000000001600000003060C000000000005801F400001E00100800000C2CE19E063CCEF2C99200A80335F75C0082802031222008D9A1BE6C980A76FEC2D1B394700866F611D8D807BFC9E08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-1-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-4-oxobutanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-4-amino-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[2-[[(2<I>S</I>)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]ethanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxidanylidene-butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-keto-butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C38H44N8O11/c39-26(19-47)34(52)42-18-33(51)43-28(13-20-5-9-23(48)10-6-20)35(53)44-29(14-21-7-11-24(49)12-8-21)36(54)45-30(37(55)46-31(38(56)57)16-32(40)50)15-22-17-41-27-4-2-1-3-25(22)27/h1-12,17,26,28-31,41,47-49H,13-16,18-19,39H2,(H2,40,50)(H,42,52)(H,43,51)(H,44,53)(H,45,54)(H,46,55)(H,56,57)/t26-,28-,29-,30-,31-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FANYWVCATXECKU-PZBSVLGOSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 788.31295425 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C38H44N8O11 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 788.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)CNC(=O)C(CO)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)CNC(=O)[C@H](CO)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 328 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 788.31295425 57 5 5 0 0 0 0 0 1 -1