69964290 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 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 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 5 6 6 7 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 16 17 17 17 18 18 18 20 20 20 21 21 21 23 23 23 24 24 25 25 25 26 26 27 27 29 29 31 32 32 32 33 34 34 35 35 36 36 37 37 38 38 39 39 40 41 41 41 42 42 43 43 44 44 45 45 47 47 48 48 19 22 28 30 46 93 49 94 14 22 57 18 19 62 17 28 65 31 33 72 25 41 74 27 78 79 30 82 83 15 19 50 16 51 52 21 53 54 22 23 55 20 30 56 24 58 59 27 60 61 29 63 64 26 33 28 32 66 31 34 67 68 37 38 36 35 69 70 71 39 73 44 45 40 75 42 76 43 77 40 80 81 84 85 86 46 87 46 88 47 89 48 90 49 91 49 92 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 14 7 15 19 50 1 1 17 9 23 22 55 2 1 18 8 20 30 56 1 1 25 11 32 28 66 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 5.9924 7.9029 8.2136 7.6853 2.6067 10.0775 6.6137 7.6388 6.5672 6.0389 7.1885 10.8384 8.9744 7.2816 8.2601 8.5708 6.2566 7.3281 6.9709 6.3496 9.5492 6.9244 5.278 6.0389 7.8564 5.0927 9.8599 7.5457 4.6102 7.9959 5.0927 8.8349 6.6225 4.2267 9.1456 4.2267 4.9209 3.6317 3.3607 3.3607 7.4992 4.253 2.9639 8.4777 10.1241 3.2745 8.7884 10.4347 9.7669 7.4742 8.2806 8.8739 8.5502 7.9569 6.8632 6.914 6.0071 6.329 5.7358 9.5698 10.1631 8.2454 4.7517 5.5093 6.1532 8.049 9.8394 9.2461 8.8555 9.4487 7.2425 6.2315 4.2267 6.5819 4.2267 5.5275 3.4391 11.031 11.2525 2.8237 2.8237 9.3885 9.1671 8.0885 7.6918 6.9099 4.4456 2.3572 7.871 10.5381 8.3743 11.0414 2 10.6842 -2.4976 0.5602 1.5107 -5.681 3.8693 7.2138 -0.5965 -3.0357 2.0488 -6.7524 3.9498 1.1789 -4.5243 -1.3408 -1.1346 -0.1841 1.0983 -3.9862 -2.2914 -4.1924 0.0221 0.354 0.8921 -5.1429 3.2056 -5.4476 0.9726 2.255 1.6364 -4.7305 -6.4476 3.4118 -5.9476 -4.9476 4.3623 -6.9476 2.5869 1.4302 -5.4476 -6.4476 4.9004 3.3312 2.1745 5.1066 4.5685 3.125 6.0571 5.519 6.2633 -0.7515 -1.7543 -1.222 0.4356 -0.0967 1.2261 -3.5247 -0.7244 -3.5727 -4.105 -0.5975 -0.0652 -2.9078 0.5644 0.3168 2.5103 3.7949 1.5923 1.06 2.7921 3.3244 -5.9476 -7.3417 -4.3276 3.822 -7.5676 2.7148 0.8408 1.7682 0.7174 -5.1376 -6.7576 -4.9857 -3.9349 4.7078 5.4897 5.093 3.9205 2.0466 4.9787 4.107 6.5186 5.6469 3.7414 7.3417 8 8 5 6 6 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 14 17 18 24 24 25 26 26 29 29 31 34 35 35 36 37 38 39 42 43 44 45 47 48 31 33 7 9 8 26 33 11 31 34 37 38 36 39 44 45 40 42 43 40 46 46 47 48 49 49 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1060 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 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 00000371F07FB8000000000000000000000000000001600000003060C000000000005801F400001E00100800000C2CC19E043EC6F2C99200A8033577540082802031222008D9A1BE6C980866F2C291B394700864D611C8D80798C9E08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-6-amino-N-[(1S)-2-amino-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]propanoyl]amino]hexanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-6-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)-1-oxopropyl]amino]-1-oxopropyl]amino]hexanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-6-amino-<I>N</I>-[(2<I>S</I>)-1-amino-3-(1<I>H</I>-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2<I>S</I>)-3-(4-hydroxyphenyl)-2-[[(2<I>S</I>)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]propanoyl]amino]hexanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-6-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]propanoyl]amino]hexanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-6-azanyl-N-[(2S)-1-azanyl-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]propanoyl]amino]hexanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-6-amino-N-[(1S)-2-amino-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]propanoyl]amino]hexanamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C36H45N7O6/c1-39-31(18-22-9-13-25(44)14-10-22)35(48)43-32(19-23-11-15-26(45)16-12-23)36(49)41-29(8-4-5-17-37)34(47)42-30(33(38)46)20-24-21-40-28-7-3-2-6-27(24)28/h2-3,6-7,9-16,21,29-32,39-40,44-45H,4-5,8,17-20,37H2,1H3,(H2,38,46)(H,41,49)(H,42,47)(H,43,48)/t29-,30-,31-,32-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QYTWEHPGGWMMAE-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 2021.05.07 671.34313218 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H45N7O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 671.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCCN)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 225 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 671.34313218 49 4 4 0 0 0 0 0 1 -1