128444 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 8 8 8 8 8 8 8 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 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 5 6 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 18 19 19 20 20 20 21 21 21 22 22 22 23 23 25 25 26 26 27 28 28 28 29 30 30 31 31 32 32 33 33 34 34 36 36 37 37 37 38 39 39 40 40 17 18 24 30 74 35 75 35 41 76 13 16 18 17 20 51 19 56 57 24 28 58 27 29 61 14 17 42 15 43 44 16 45 46 47 48 19 22 49 21 24 50 23 52 53 25 54 55 26 27 32 33 29 31 59 30 35 60 34 37 62 36 63 39 64 40 65 38 66 38 67 68 69 70 71 41 72 41 73 2 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 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 13 8 14 17 42 1 1 19 10 22 18 49 2 1 20 9 21 24 50 1 1 28 11 30 35 60 1 1 30 4 28 37 62 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 7.9244 9.2793 7.2566 5.5637 7.2101 7.5673 15.2793 9.2763 6.6353 11.2763 5.6103 4.6783 8.2816 8.072 8.9372 9.6815 7.6138 9.7778 10.7778 5.9674 4.9889 11.2793 4.6783 6.2781 12.2793 3.732 5.2619 5.9209 3.732 5.2531 2.866 12.7808 12.7778 2.866 6.8994 2 4.2746 2 13.7808 13.7778 14.2793 8.5048 7.4827 7.8189 8.5719 9.3972 10.045 10.219 11.3978 5.7748 6.4427 4.9684 4.3751 11.388 10.6971 11.8963 10.9654 5.0036 5.8819 6.335 4.8709 4.839 2.866 12.4718 12.4669 2.866 1.4631 4.1467 3.6679 4.4024 1.4631 14.0918 14.0869 5.1497 7.8168 15.5903 -0.3106 -0.1706 0.4337 3.6171 3.079 1.3842 -0.181 -1.9026 -1.4674 -1.9061 0.9718 -3.4893 -2.0054 -2.9832 -3.4847 -2.8169 -1.2611 -1.0375 -1.0392 -0.7231 -0.9293 -0.174 -1.8798 0.2275 -0.1758 -2.1845 -2.6845 1.9223 -3.1845 2.6666 -1.6845 0.6894 -1.0427 -3.6845 2.1285 -2.1845 2.4604 -3.1845 0.6877 -1.0444 -0.1792 -1.427 -2.7906 -3.5492 -3.9857 -3.9004 -3.3191 -2.5078 -1.0403 -1.3124 -2.0567 -0.3096 -0.8419 0.4364 0.039 -1.9072 -2.4425 0.8439 -2.6845 1.4608 -4.0786 3.1281 -1.0645 1.2269 -1.5791 -4.3045 -1.8745 3.067 2.3325 1.8537 -3.4945 1.224 -1.5819 4.0786 3.2069 0.3554 8 8 5 6 5 8 8 8 8 8 8 5 8 5 8 8 8 8 8 8 8 12 12 13 19 20 23 23 25 25 26 26 28 29 30 31 32 33 34 36 39 40 27 29 17 10 9 26 27 32 33 29 31 11 34 4 36 39 40 38 38 41 41 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 943 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB800000000000000000000000000000162C0000030600000000000005801F400001E00100800000C3CE19E063ECEF3C99200A80335F75C0082802031222008D9A1BE6C980A76F6C291B394700865F611D8D80798C9E08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-hydroxybutanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>,3<I>R</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-1-[(2<I>S</I>)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]carbonylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-oxidanyl-butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]prolyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H35N5O7/c1-16(35)25(29(40)41)33-26(37)23(14-18-15-31-22-6-3-2-5-20(18)22)32-27(38)24-7-4-12-34(24)28(39)21(30)13-17-8-10-19(36)11-9-17/h2-3,5-6,8-11,15-16,21,23-25,31,35-36H,4,7,12-14,30H2,1H3,(H,32,38)(H,33,37)(H,40,41)/t16-,21+,23+,24+,25+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WEGGKZQIJMQCGR-RECQUVTISA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 565.25364847 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H35N5O7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 565.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C(C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C3CCCN3C(=O)C(CC4=CC=C(C=C4)O)N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CC=C(C=C4)O)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 198 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 565.25364847 41 5 5 0 0 0 0 0 1 -1