71551011 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 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 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 14 15 15 15 16 16 16 17 17 18 19 19 20 20 20 20 21 21 22 22 22 23 23 24 24 25 25 25 26 26 27 27 28 28 29 30 31 32 32 33 33 34 34 35 35 36 36 37 37 38 12 18 8 18 42 13 14 46 12 15 49 21 67 68 33 71 72 9 12 39 10 40 41 11 14 13 19 24 43 16 44 45 17 47 48 26 27 21 28 50 22 23 51 52 32 53 25 54 55 29 30 31 56 33 57 58 29 59 30 60 31 63 61 62 64 34 35 65 66 36 69 37 70 38 73 38 74 75 2 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 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 8 3 9 12 39 1 1 21 6 18 32 53 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 6.3246 4.6318 6.2781 4.6783 7.6138 6.8994 15.2242 5.9674 4.9889 4.6783 3.732 6.6353 3.732 5.2619 8.2816 9.2601 9.928 5.6103 2.866 11.9315 5.9209 12.91 11.2637 2.866 13.5779 9.6173 10.9065 2 10.2852 11.5743 2 5.2531 14.5564 4.2746 5.5637 3.6067 4.8959 3.9174 5.5534 4.9684 4.3751 6.8848 5.8819 7.7553 8.5129 4.8709 9.7865 9.0289 7.8064 2.866 11.4052 12.1628 6.1135 13.4364 12.6788 2.866 13.0515 13.8091 9.0106 11.0991 10.0926 12.181 1.4631 1.4631 15.0827 14.3251 7.092 7.3135 4.082 6.1704 15.8309 15.0316 3 5.0885 3.5033 -1.3776 1.8058 1.2677 -2.449 -0.2209 3.1688 -4.8123 0.3172 0.111 -0.8395 -1.1443 -0.4271 -2.1443 -1.6443 -0.9652 -0.759 -1.5033 2.012 -0.6443 -3.7362 2.9625 -3.53 -2.9919 -2.6443 -4.2743 -2.4538 -1.297 -1.1443 -3.1981 -2.0414 -2.1443 3.7068 -4.068 3.5006 4.6574 4.2449 5.4017 5.1954 0.7787 0.7306 0.1983 1.3956 -1.6443 -1.2928 -1.5404 -3.0383 -0.4313 -0.1837 0.3684 -0.0243 -4.0638 -4.3114 3.5519 -3.2023 -2.9547 -3.2643 -4.6019 -4.8495 -2.5816 -0.7077 -3.7874 -1.9135 -0.8343 -2.4543 -3.7404 -3.4928 3.7581 2.7073 2.9113 4.7852 -4.6845 -5.4017 4.1171 5.991 5.6569 8 8 6 8 8 8 8 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 4 4 8 10 10 11 11 13 17 17 19 21 23 23 24 26 27 28 32 32 34 35 36 37 13 14 3 11 14 13 19 24 26 27 28 6 29 30 31 29 30 31 34 35 36 37 38 38 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 719 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB0000000000000000000000000000001600000003060C000000000005801F400001E00100000000C28C19E043CC0F2C99000A8033577540082802031022008D9A1B864980860F2C095B1942008609600C8C8071889C08EC0000000000200008000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[2-[4-(4-aminobutyl)phenyl]ethyl]-2-[[(2R)-2-amino-2-phenyl-acetyl]amino]-3-(1H-indol-3-yl)propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[2-[4-(4-aminobutyl)phenyl]ethyl]-2-[[(2R)-2-amino-1-oxo-2-phenylethyl]amino]-3-(1H-indol-3-yl)propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-<I>N</I>-[2-[4-(4-aminobutyl)phenyl]ethyl]-2-[[(2<I>R</I>)-2-amino-2-phenylacetyl]amino]-3-(1<I>H</I>-indol-3-yl)propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[2-[4-(4-aminobutyl)phenyl]ethyl]-2-[[(2R)-2-amino-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[2-[4-(4-azanylbutyl)phenyl]ethyl]-2-[[(2R)-2-azanyl-2-phenyl-ethanoyl]amino]-3-(1H-indol-3-yl)propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[2-[4-(4-aminobutyl)phenyl]ethyl]-2-[[(2R)-2-amino-2-phenyl-acetyl]amino]-3-(1H-indol-3-yl)propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H37N5O2/c32-18-7-6-8-22-13-15-23(16-14-22)17-19-34-30(37)28(20-25-21-35-27-12-5-4-11-26(25)27)36-31(38)29(33)24-9-2-1-3-10-24/h1-5,9-16,21,28-29,35H,6-8,17-20,32-33H2,(H,34,37)(H,36,38)/t28-,29+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ROLMQQAPBQGDPZ-URLMMPGGSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 511.29472544 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H37N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 511.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NCCC4=CC=C(C=C4)CCCCN)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)[C@H](C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)NCCC4=CC=C(C=C4)CCCCN)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 126 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 511.29472544 38 2 2 0 0 0 0 0 1 -1