71535496 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 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 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 2 3 4 5 6 6 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 27 27 28 28 28 30 30 31 31 31 32 32 33 35 35 35 36 37 37 39 39 39 40 40 41 41 42 42 43 43 45 45 46 46 47 47 48 48 49 50 50 51 51 52 52 53 53 54 54 54 55 57 58 58 59 60 60 60 61 61 62 25 26 29 34 38 44 106 44 56 112 57 18 25 73 20 26 74 19 29 75 22 38 80 33 36 83 34 54 90 35 57 91 59 62 23 26 63 24 25 64 21 34 65 27 66 67 28 29 68 31 69 70 32 71 72 30 36 37 76 77 33 40 44 78 79 42 43 41 38 39 81 82 45 46 48 84 85 47 86 49 87 50 88 51 89 52 92 53 93 49 94 58 59 95 55 96 55 97 56 98 56 99 100 101 102 103 60 61 104 105 107 108 109 62 110 111 2 2 2 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 2 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 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 18 10 23 26 63 1 1 19 12 24 25 64 1 1 20 11 21 34 65 1 1 22 13 28 29 68 1 1 35 16 38 39 81 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 6.939 5.0286 7.2497 6.7214 8.2282 8.8961 9.2532 7.4673 8.6713 5.6499 6.6749 5.6034 7.871 5.0751 8.0106 9.828 12.4529 6.3177 5.2927 6.3642 5.3857 6.8925 7.2962 4.3142 5.9605 6.0071 5.0751 6.2247 6.5819 4.1288 7.6069 3.6464 4.1288 7.0321 9.5174 5.6587 6.5354 8.5389 10.1852 3.2628 3.2628 3.957 2.6678 8.5854 7.5138 5.8675 2.3968 11.1637 2.3968 3.2892 2 7.8245 6.1782 8.6784 2.3107 7.1567 9.6218 11.8316 11.4744 10.3661 12.8101 13.1207 5.711 4.8786 6.9709 5.3652 4.7719 7.3066 7.3168 7.91 3.7878 4.5454 5.0432 7.2816 5.1893 5.6778 5.8421 7.5863 6.9931 8.0637 10.1241 6.2787 5.2677 9.6589 10.4165 3.2628 3.2628 4.5637 2.4752 8.2032 10.4347 7.9279 5.2608 1.8599 1.8599 3.4818 1.3933 8.4312 5.7641 8.217 9.0925 9.1399 1.8966 11.639 11.0603 9.5027 10.7802 10.8276 9.9521 13.2241 13.7274 7.0533 0.1244 -2.9334 1.0749 -6.1168 1.2811 0.5368 -1.158 7.3161 4.6775 -1.0324 -3.4715 1.613 2.9759 -7.1882 -4.9601 3.3884 3.0565 -1.7767 0.6624 -4.422 -4.6282 2.7697 -1.5705 0.4562 -0.0819 -2.7272 -5.5788 3.514 1.8192 -5.8835 -0.6199 1.2005 -6.8835 -5.1663 2.4378 -6.3835 4.4645 2.2316 1.6935 -5.3835 -7.3835 2.151 0.9943 -0.4137 4.6707 5.2088 -5.8835 1.8998 -6.8835 2.8954 1.7386 5.6213 6.1593 -5.7044 2.6891 6.3656 4.3669 1.1554 2.8503 5.0347 1.3617 2.3122 -1.9045 1.1239 -4.2942 -4.0086 -4.5409 2.3082 -2.1901 -1.6578 0.1286 -0.119 -1.1602 -3.3436 2.0744 3.806 3.0261 -0.0003 -0.5326 3.5652 2.5657 -6.3835 -7.7776 1.3659 1.1183 -4.7635 -8.0035 2.2789 0.405 -4.3708 3.5162 4.2093 5.081 -5.5735 -7.1935 3.4847 1.6107 5.7491 6.6208 -6.1185 -6.1659 -5.2904 3.1506 0.5661 3.3117 0.6647 4.5732 5.4488 5.4962 0.9002 2.44 7.7776 8 8 8 8 5 6 6 6 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 17 17 18 19 20 22 27 27 30 30 32 32 33 35 37 37 40 41 42 43 45 46 47 48 48 50 51 52 53 58 61 33 36 59 62 10 12 11 13 30 36 33 40 42 43 41 39 45 46 47 49 50 51 52 53 49 58 59 55 55 56 56 61 62 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1520 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 21 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC000000000000000000000000000001600000003C60C100000000005801FC00001E00100800000C2CC19E043ECEF2C99200A80335F75C0082802031222008D9A1BE6C980866F2C291B394700864D611C8D807BCDFE28EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-4-[[(2S)-2-[[(2S)-2-[[2-acetamido-3-(3-pyridyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-[[(1S)-1-(1H-indol-3-ylmethyl)-2-(methylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-4-[[(2S)-2-[[(2S)-2-[[2-acetamido-1-oxo-3-(3-pyridinyl)propyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-5-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4<I>S</I>)-4-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[(2-acetamido-3-pyridin-3-ylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2<I>S</I>)-3-(1<I>H</I>-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-4-[[(2S)-2-[[(2S)-2-[(2-acetamido-3-pyridin-3-ylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-4-[[(2S)-2-[[(2S)-2-[(2-acetamido-3-pyridin-3-yl-propanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-4-[[(2S)-2-[[(2S)-2-[[2-acetamido-3-(3-pyridyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-[[(1S)-1-(1H-indol-3-ylmethyl)-2-keto-2-(methylamino)ethyl]amino]-5-keto-valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C45H50N8O9/c1-27(54)49-36(23-30-11-8-20-47-25-30)43(60)51-38(22-29-14-16-32(55)17-15-29)45(62)52-37(21-28-9-4-3-5-10-28)44(61)50-35(18-19-40(56)57)42(59)53-39(41(58)46-2)24-31-26-48-34-13-7-6-12-33(31)34/h3-17,20,25-26,35-39,48,55H,18-19,21-24H2,1-2H3,(H,46,58)(H,49,54)(H,50,61)(H,51,60)(H,52,62)(H,53,59)(H,56,57)/t35-,36?,37-,38-,39-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DUZYLVCHMSDFDA-YWUKXRNESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 846.37007520 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C45H50N8O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 846.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC(CC1=CN=CC=C1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCC(=O)O)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC(CC1=CN=CC=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)NC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 261 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 846.37007520 62 5 4 1 0 0 0 0 1 -1