70423301 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 8 8 8 8 8 8 8 8 8 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 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 4 5 6 7 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 17 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 25 25 26 26 26 27 27 28 28 30 31 32 32 33 33 34 34 35 35 35 37 37 38 38 39 39 40 41 42 42 42 43 43 44 44 47 47 48 48 48 49 49 50 50 51 51 52 52 53 53 54 55 55 56 56 57 57 58 58 59 21 24 29 36 48 36 40 45 98 46 101 46 16 24 66 21 22 72 19 36 77 30 31 79 29 35 40 28 86 87 17 21 60 18 61 62 23 63 64 20 24 65 25 67 68 26 29 69 28 70 71 27 31 32 73 74 30 33 75 76 34 78 37 38 39 80 41 81 46 82 83 43 84 44 85 41 88 42 89 47 90 91 45 92 45 93 49 50 51 94 95 52 96 53 97 55 56 54 99 54 100 102 57 103 58 104 59 105 59 106 107 2 2 2 1 1 2 2 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 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 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 16 10 17 21 60 1 1 19 12 20 24 65 1 1 22 11 26 29 69 1 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 5.6352 8.6173 5.8994 9.6423 9.2851 7.1885 2.6067 9.5027 9.8599 6.9709 6.9244 7.9959 6.0389 7.5457 11.5528 7.2816 8.2601 8.9279 7.3281 6.3496 6.6137 6.2566 9.9064 7.6388 6.0389 5.278 5.0927 10.5743 6.5672 5.0927 6.6225 4.6102 4.2267 4.2267 8.2136 8.9744 4.9209 3.6317 3.3607 7.8564 3.3607 8.8349 4.253 2.9639 3.2745 9.1921 9.1456 10.6208 10.1241 8.4777 11.2886 10.4347 8.7884 9.7669 10.978 12.2671 11.6458 12.935 12.6243 7.6956 8.7864 8.0288 8.4016 9.1592 7.1355 6.3642 6.329 5.7358 6.8632 10.4328 9.6752 7.5311 4.7517 5.5093 10.0479 10.8055 7.8033 7.2425 6.2315 4.2267 4.2267 7.6872 8.4448 5.5275 3.4391 11.9668 11.7454 2.8237 2.8237 8.8555 9.4487 4.4456 2.3572 11.1472 10.3895 10.5381 7.871 2 11.0414 8.3743 10.1094 9.9595 10.3713 12.4598 11.4532 13.5417 13.0384 -0.1837 -2.2104 3.4122 -4.6495 -2.9547 4.5689 4.4883 3.2865 1.5917 -1.6723 0.9731 -4.1114 -6.1333 2.8741 -1.5917 -0.7218 -0.5155 -1.2598 -3.3671 -3.5733 0.0225 1.7174 -1.0536 -2.4166 -4.5239 1.5111 -4.8286 -1.7979 2.6679 -5.8286 -5.3286 2.2554 -4.3286 -6.3286 2.1298 -3.9052 3.206 2.0492 -4.8286 3.8246 -5.8286 4.0308 3.9503 2.7935 3.744 2.336 4.9814 -4.4433 5.1876 5.7257 -5.1876 6.1381 6.6762 6.8824 -6.1381 -4.9814 -6.8824 -5.7257 -6.6762 -1.1832 -0.1879 0.0597 -1.5875 -1.8351 -3.9564 -1.8001 -2.9537 -3.486 1.8452 -0.726 -0.4784 1.1009 1.1835 0.9359 -2.1256 -2.3732 -4.7007 -5.3286 -6.7226 -3.7086 -6.9486 1.8022 1.5545 3.3338 1.4599 -2.0532 -1.0024 -4.5186 -6.1386 3.4112 3.9435 4.5396 2.6657 -4.1156 -3.868 4.7261 5.5978 4.3605 6.266 7.1376 3.4144 7.4717 -6.266 -4.392 -7.4717 -5.5978 -7.1376 8 8 6 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 16 19 22 25 25 27 27 30 32 32 33 34 37 38 39 43 44 47 47 49 50 51 51 52 53 55 56 57 58 30 31 10 12 11 27 31 30 33 34 37 38 39 41 43 44 41 45 45 49 50 52 53 55 56 54 54 57 58 59 59 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1380 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 7 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 00000371F07FBC000000000000000000000000000001600000003060C180000000005801F400001E00100800000C2CE19E063CCEF3C99600A80335F75C0082802031222008D9A1BE6C990A66F2C2B5BB9C700864D631D8F80798C9E08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-(benzyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-(2-phenylacetyl)amino]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-1-oxo-2-(phenylmethoxycarbonylamino)propyl]amino]-1-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]-(1-oxo-2-phenylethyl)amino]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-6-amino-2-[[(2<I>S</I>)-3-(1<I>H</I>-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-(2-phenylacetyl)amino]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-(2-phenylacetyl)amino]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-(2-phenylethanoyl)amino]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-(benzyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-(2-phenylacetyl)amino]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C44H48N6O9/c45-22-10-9-17-36(47-42(56)37(25-32-26-46-35-16-8-7-15-34(32)35)49-44(58)59-28-31-13-5-2-6-14-31)41(55)48-38(23-30-18-20-33(51)21-19-30)43(57)50(27-40(53)54)39(52)24-29-11-3-1-4-12-29/h1-8,11-16,18-21,26,36-38,46,51H,9-10,17,22-25,27-28,45H2,(H,47,56)(H,48,55)(H,49,58)(H,53,54)/t36-,37-,38-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YWJKOKOZYUJUEY-QXUSSCGESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 804.34827713 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C44H48N6O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 804.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CC(=O)N(CC(=O)O)C(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CCCCN)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)OCC5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CC(=O)N(CC(=O)O)C(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)OCC5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 233 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 804.34827713 59 3 3 0 0 0 0 0 1 -1