71461827 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 17 8 8 8 8 8 8 8 8 8 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 2 3 4 5 6 7 7 8 8 9 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 20 21 21 22 22 22 23 23 24 24 24 26 26 28 29 29 30 31 31 31 32 32 35 35 35 37 37 38 38 38 39 39 40 40 41 41 42 42 43 43 44 44 46 46 47 47 48 48 49 49 52 53 54 54 54 55 55 55 45 25 27 33 34 36 50 96 51 97 51 53 19 25 65 18 33 66 21 36 68 28 30 70 27 35 73 31 53 83 34 54 84 22 25 56 24 27 57 21 23 58 59 34 60 29 61 62 26 30 32 63 64 28 37 39 40 41 67 33 38 69 42 43 36 71 72 44 74 51 75 76 45 77 46 78 47 79 48 80 49 81 45 82 50 85 50 86 52 87 52 88 89 55 90 91 92 93 94 95 1 2 2 2 2 2 1 1 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 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 18 12 22 25 56 1 1 19 11 24 27 57 1 1 21 13 20 34 60 1 1 31 16 38 33 69 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 2 7.7189 7.4083 8.6974 7.1906 5.4978 7.9366 11.5864 11.9436 9.3653 6.0726 8.3403 7.1441 5.5443 6.1191 10.6545 8.4798 7.3618 5.7619 5.855 6.8335 6.6939 5.5443 4.7834 7.0511 4.5981 6.4298 4.5981 7.0046 6.1279 9.9866 4.1156 9.0081 7.5013 6.787 6.4763 3.732 10.2973 3.732 7.9831 6.3367 4.4262 3.1371 2.866 2.866 8.2937 6.6474 3.7584 2.4692 7.6259 11.2758 2.7799 10.3438 9.1477 11.0116 7.7758 6.3686 5.8344 5.2411 6.4194 6.147 6.3114 4.2571 5.0147 5.6585 8.5329 6.7479 7.7508 9.794 5.7369 7.3339 7.1695 5.5124 3.732 10.2767 9.6834 3.732 8.3971 5.73 5.0329 2.9444 2.3291 11.2611 8.6724 8.9004 6.2333 3.951 1.8626 2.3658 8.6862 9.5617 9.6091 10.5502 11.4257 11.4731 7.5225 12.1931 -7.3835 1.0749 0.1244 1.2811 -6.1168 -2.9334 7.3161 4.5451 2.8503 0.5368 1.613 2.9759 -3.4715 -7.1882 -1.0324 1.6935 -4.9601 2.7697 0.6624 -4.6282 -4.422 3.514 -5.5788 0.4562 1.8192 -5.8835 -0.0819 -6.8835 4.4645 -6.3835 2.4378 1.2005 2.2316 -5.1663 -1.7767 -2.7272 -5.3835 3.3884 -7.3835 4.6707 5.2088 2.151 0.9943 -5.8835 -6.8835 5.6213 6.1593 2.8954 1.7386 6.3656 3.5946 2.6891 0.743 -5.7044 -0.0013 2.3082 0.7903 -4.0086 -4.5409 -3.9606 3.806 3.0261 0.1286 -0.119 2.0744 3.5652 -6.3835 -3.3436 1.8485 -7.7776 -2.0687 -1.2888 -1.1602 -4.7635 4.008 3.4757 -8.0035 4.2093 5.081 2.2789 0.405 -5.5735 1.8214 -4.3708 5.7491 6.6208 3.4847 1.6107 3.1506 -6.1185 -6.1659 -5.2904 -0.4154 -0.4628 0.4128 7.7776 4.673 8 8 6 6 6 8 8 8 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 18 19 21 23 23 26 26 28 29 29 31 32 32 37 39 40 41 42 43 44 46 47 48 49 28 30 12 11 13 26 30 28 37 39 40 41 16 42 43 44 45 46 47 48 49 45 50 50 52 52 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1360 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBC000400000000000000000000000001600000003060C000000000005801F400001E02100800000C2EC19E243ECEF2C99200A80335F75C0082802031272008D9A1BE6E980866FAC393B394700866D611C8D807BFC9E08EA4000000020200004800000004040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-acetamido-4-[[(1S)-2-[[(1S)-1-benzyl-2-[[2-[[(1S)-1-[(6-chloro-1H-indol-3-yl)methyl]-2-(methylamino)-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-4-oxo-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>S</I>)-3-acetamido-4-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[2-[[(2<I>S</I>)-3-(6-chloro-1<I>H</I>-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-3-(6-chloranyl-1H-indol-3-yl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-acetamido-4-[[(1S)-2-[[(1S)-1-benzyl-2-[[2-[[(1S)-1-[(6-chloro-1H-indol-3-yl)methyl]-2-keto-2-(methylamino)ethyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-4-keto-butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C38H42ClN7O9/c1-21(47)43-32(18-34(50)51)38(55)46-30(15-23-8-11-26(48)12-9-23)37(54)45-29(14-22-6-4-3-5-7-22)36(53)42-20-33(49)44-31(35(52)40-2)16-24-19-41-28-17-25(39)10-13-27(24)28/h3-13,17,19,29-32,41,48H,14-16,18,20H2,1-2H3,(H,40,52)(H,42,53)(H,43,47)(H,44,49)(H,45,54)(H,46,55)(H,50,51)/t29-,30-,31-,32-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RWBJJOCAPDVLKF-YDPTYEFTSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 775.2732536 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C38H42ClN7O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 776.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=CC=C2)C(=O)NCC(=O)NC(CC3=CNC4=C3C=CC(=C4)Cl)C(=O)NC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NCC(=O)N[C@@H](CC3=CNC4=C3C=CC(=C4)Cl)C(=O)NC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 248 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 775.2732536 55 4 4 0 0 0 0 0 1 -1