70977226 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 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 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 7 8 8 9 9 10 10 11 11 11 12 13 14 14 14 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 15 16 8 15 31 12 13 35 11 39 40 16 44 45 8 9 27 28 16 29 10 13 12 17 14 15 30 19 32 18 33 34 20 36 22 23 21 37 21 38 41 24 42 25 43 26 46 26 47 48 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 8 3 7 16 29 1 1 11 5 15 14 30 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 4.6318 6.3246 6.2781 4.6783 6.8994 7.6138 4.9889 5.9674 4.6783 3.732 5.9209 3.732 5.2619 5.2531 5.6103 6.6353 2.866 5.5637 2.866 2 2 6.5422 4.8959 6.8529 5.2066 6.1851 4.9684 4.3751 5.5534 6.1135 6.8848 5.8819 4.7062 4.8705 4.8709 2.866 2.866 1.4631 7.3135 7.092 1.4631 6.9563 4.2892 8.0279 7.8064 7.4596 4.7925 6.3777 0.0458 -3.1377 -0.4923 -4.209 1.4087 -1.9809 -1.6491 -1.4428 -2.5996 -2.9043 1.2025 -3.9043 -3.4043 1.9468 0.252 -2.1871 -2.4043 2.8973 -4.4043 -2.9043 -3.9043 3.1035 3.6416 4.0541 4.5922 4.7984 -1.0294 -1.5617 -0.9814 1.7918 -0.3645 -3.4043 2.2388 1.4589 -4.7984 -1.7843 -5.0243 -2.5943 0.9473 1.998 -4.2143 2.6421 3.5138 -2.4424 -1.3916 4.1819 5.0536 5.3877 8 8 6 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 4 4 8 9 9 10 10 11 12 17 18 18 19 20 22 23 24 25 12 13 3 10 13 12 17 5 19 20 22 23 21 21 24 25 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 492 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB00000000000000000000000000000016000000030600000000000005801F400001E00100000000C28C19E043CC0F2C99000A8033577540082802031022008D9A1B864980860F2C091B1942008609600C8C8071889C08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-amino-N-[(1S)-2-amino-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]-3-phenyl-propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-phenylpropanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>)-2-amino-<I>N</I>-[(2<I>S</I>)-1-amino-3-(1<I>H</I>-indol-3-yl)-1-oxopropan-2-yl]-3-phenylpropanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-phenylpropanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-azanyl-N-[(2S)-1-azanyl-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]-3-phenyl-propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-amino-N-[(1S)-2-amino-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]-3-phenyl-propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H22N4O2/c21-16(10-13-6-2-1-3-7-13)20(26)24-18(19(22)25)11-14-12-23-17-9-5-4-8-15(14)17/h1-9,12,16,18,23H,10-11,21H2,(H2,22,25)(H,24,26)/t16-,18+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GVIJYQOEFGLWKI-AEFFLSMTSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 350.17427596 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H22N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 350.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CC(C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C[C@H](C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 114 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 350.17427596 26 2 2 0 0 0 0 0 1 -1