71372734 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 8 8 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 13 14 14 14 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 35 11 15 7 15 39 12 13 42 11 17 43 14 21 47 8 11 36 9 37 38 10 13 12 16 18 40 15 19 41 22 44 20 45 46 23 48 49 50 51 24 52 53 25 54 55 23 56 57 26 27 28 29 30 58 31 59 32 60 33 61 34 62 34 63 35 64 35 65 66 67 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 7 3 11 8 36 2 1 14 6 19 15 41 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 6.3246 4.6318 6.2781 4.6783 7.6138 5.2531 5.9674 4.9889 4.6783 3.732 6.6353 3.732 5.2619 5.9209 5.6103 2.866 8.2816 2.866 6.8994 9.2601 5.5637 2 2 9.928 4.8959 9.6173 10.9065 5.2066 3.9174 10.2852 11.5743 4.5387 3.2496 11.2637 3.5602 5.5534 4.9684 4.3751 6.8848 5.8819 6.1135 4.8709 7.8064 2.866 7.7553 8.5129 4.6464 2.866 7.0273 7.5061 6.7716 9.7865 9.0289 6.1107 5.9463 1.4631 1.4631 9.0106 11.0991 5.8132 3.7248 10.0926 12.181 4.7313 2.6429 11.6777 3.1461 -3.3268 -0.1434 -0.6815 -4.3982 -2.1701 1.7576 -1.632 -1.8382 -2.7887 -3.0935 -2.3763 -4.0935 -3.5935 1.0133 0.0628 -2.5935 -2.9144 -4.5935 1.2196 -2.7082 2.7082 -3.0935 -4.0935 -3.4525 3.4525 -4.403 -3.2462 4.403 3.2462 -5.1473 -3.9906 5.1473 3.9906 -4.9411 4.9411 -1.1705 -1.2186 -1.7509 -0.5536 -3.5935 1.6027 -4.9875 -1.5808 -1.9735 -3.242 -3.4896 1.6298 -5.2135 0.6129 1.3474 1.8262 -2.3805 -2.1329 2.4162 3.1961 -2.7835 -4.4035 -4.5308 -2.6569 4.5308 2.6569 -5.7366 -3.8627 5.7366 3.8627 -5.4025 5.4025 8 8 5 8 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 7 9 9 10 10 12 14 16 18 22 24 24 25 25 26 27 28 29 30 31 32 33 12 13 3 10 13 12 16 18 6 22 23 23 26 27 28 29 30 31 32 33 34 34 35 35 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 659 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB0000000000000000000000000000001600000003060C000000000005801F400001E00100000000C28C19E043EC0F2C99000A8033577540082802031022008D9A1B864980860F2C091B1942008609600C8C8071889C08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-[[(2S)-2-(benzylamino)propanoyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-3-(1H-indol-3-yl)-2-[[(2S)-1-oxo-2-[(phenylmethyl)amino]propyl]amino]-N-(2-phenylethyl)propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>)-2-[[(2<I>S</I>)-2-(benzylamino)propanoyl]amino]-3-(1<I>H</I>-indol-3-yl)-<I>N</I>-(2-phenylethyl)propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-[[(2S)-2-(benzylamino)propanoyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-3-(1H-indol-3-yl)-N-(2-phenylethyl)-2-[[(2S)-2-[(phenylmethyl)amino]propanoyl]amino]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-[[(2S)-2-(benzylamino)propanoyl]amino]-3-(1H-indol-3-yl)-N-phenethyl-propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H32N4O2/c1-21(31-19-23-12-6-3-7-13-23)28(34)33-27(18-24-20-32-26-15-9-8-14-25(24)26)29(35)30-17-16-22-10-4-2-5-11-22/h2-15,20-21,27,31-32H,16-19H2,1H3,(H,30,35)(H,33,34)/t21-,27+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DBFWHAOBJXLIKL-KDYSTLNUSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.25252628 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H32N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NCCC3=CC=CC=C3)NCC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H](C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)NCCC3=CC=CC=C3)NCC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 86 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.25252628 35 2 2 0 0 0 0 0 1 -1