75282435 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 8 8 8 8 8 8 8 8 8 8 8 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 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 2 3 3 4 5 5 6 7 8 9 9 10 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 25 25 25 27 28 30 30 30 31 31 31 32 32 32 34 34 35 35 36 36 37 37 38 38 38 39 39 40 42 43 43 44 44 46 46 47 47 48 48 50 51 51 52 53 53 26 29 35 78 33 41 84 41 42 45 49 87 50 52 21 29 57 27 28 61 25 33 62 26 32 65 30 42 71 46 50 83 45 85 86 51 52 90 53 93 94 22 26 54 23 55 56 24 28 27 34 29 35 58 36 59 31 33 60 37 63 64 38 41 66 39 67 68 69 40 70 43 44 45 72 73 40 74 75 46 47 76 48 77 79 80 49 81 49 82 51 88 89 53 91 92 2 2 1 1 2 1 1 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 1 1 1 1 1 1 1 2 1 2 1 1 1 2 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 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 21 12 22 26 54 3 1 25 14 29 35 58 3 1 30 16 31 33 60 3 1 32 15 38 41 66 3 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 7.6853 5.9924 8.5708 7.9029 11.2886 10.9315 8.2136 10.978 2.6067 8.4777 12.0811 7.6388 6.0389 6.6137 8.9744 6.5672 8.8349 9.6888 10.4347 12.7024 7.3281 6.3496 6.0389 5.0927 7.2816 7.9959 5.0927 6.6225 6.9709 6.2566 5.278 9.6423 6.9244 4.2267 8.2601 4.2267 4.6102 9.3316 3.3607 3.3607 10.6208 7.5457 4.9209 3.6317 9.9995 7.8564 4.253 2.9639 3.2745 9.1456 10.1241 11.4132 11.7239 7.9348 6.329 5.7358 8.2454 7.4742 7.2425 6.8632 6.2315 6.0071 4.7517 5.5093 9.1671 9.8349 4.2267 8.2806 8.8739 4.2267 6.1532 8.7847 8.9491 2.8237 2.8237 5.5275 3.4391 9.1774 7.8358 7.2426 4.4456 2.3572 9.249 11.8953 10.1029 9.0821 2 10.1446 10.7379 10.0207 11.7033 11.1101 12.895 13.1165 -5.229 -2.0455 0.2679 1.0122 -5.3546 -3.6598 1.9628 -6.3051 4.3213 5.5586 5.433 -2.5836 -6.3004 -0.1445 -4.0722 2.5008 3.8638 -7.4619 5.9711 7.334 -3.5342 -3.7404 -4.6909 -4.9956 -0.8888 -4.2784 -5.9956 -5.4956 -1.8393 1.5503 1.3441 -4.8165 0.806 -4.4956 -0.6826 -6.4956 2.0884 -5.767 -4.9956 -5.9956 -4.6103 2.7071 3.0389 1.8822 -6.5114 3.6576 3.7832 2.6265 3.577 4.8143 5.0205 6.1773 7.1278 -3.4063 -3.1207 -3.653 -2.4558 -0.2995 -5.4956 1.6782 -6.8897 -0.2724 1.0165 0.7688 -3.4829 -4.2272 -3.8756 -1.3022 -0.7699 -7.1156 2.9623 -5.475 -6.255 -4.6856 -6.3056 3.1668 1.2929 0.3958 4.2772 3.7449 4.3726 2.4986 3.4023 -5.2268 -7.9233 -7.5897 4.1934 4.4009 4.9332 6.4325 7.7475 7.2152 7.9233 6.8726 8 8 3 8 8 8 8 3 8 3 3 8 8 8 8 8 8 8 8 8 13 13 21 23 23 24 24 25 27 30 32 34 36 37 37 39 43 44 47 48 27 28 22 24 28 27 34 35 36 31 38 39 40 43 44 40 47 48 49 49 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1330 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 00000371F07FFC0000000000000000000000000000016000000030600000000000005801F400001E00100800000C2CE19E063CCEF2C99200A80335F75C0082802031222008D9A1BE6C980A76FEC2D1B394700866F611D8D807BFC9E08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-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 4-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-amino-1-oxoethyl)amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-hydroxy-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 4-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]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 4-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]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 4-azanyl-2-[[2-[[2-[[2-[2-[2-(2-azanylethanoylamino)ethanoylamino]ethanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-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 4-amino-2-[[2-[[2-[[2-[[2-[[2-(glycylamino)acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-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/C33H41N9O11/c34-12-27(46)37-14-28(47)38-15-29(48)39-22(9-17-5-7-19(44)8-6-17)30(49)42-25(16-43)32(51)40-23(31(50)41-24(33(52)53)11-26(35)45)10-18-13-36-21-4-2-1-3-20(18)21/h1-8,13,22-25,36,43-44H,9-12,14-16,34H2,(H2,35,45)(H,37,46)(H,38,47)(H,39,48)(H,40,51)(H,41,50)(H,42,49)(H,52,53) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OQUVQDXWFIGCDN-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 739.29255316 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C33H41N9O11 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 739.7 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(CO)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)CNC(=O)CNC(=O)CN SMILES Isomeric 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(CO)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)CNC(=O)CNC(=O)CN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 337 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 739.29255316 53 4 0 4 0 0 0 0 1 -1