70174990 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 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 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 8 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 15 15 16 16 16 17 17 17 19 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 29 30 31 31 32 32 33 33 34 14 18 10 11 43 14 16 46 15 54 55 18 21 56 27 30 9 11 12 35 10 36 37 14 38 39 40 13 41 42 15 44 45 47 48 17 18 49 19 50 51 20 52 53 22 23 24 27 25 57 26 58 29 59 28 60 28 61 62 63 30 31 32 33 64 34 65 34 66 67 2 2 1 1 1 1 1 1 1 1 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 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 8 9 11 12 35 1 1 10 3 9 14 38 1 1 16 4 18 17 49 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 9.8622 7.2641 11.6418 8.9962 14.6134 6.3981 4.666 11.8109 10.8327 10.7282 12.3109 12.2176 13.2121 9.8622 13.6189 8.1301 8.1301 7.2641 8.9962 8.9962 5.5321 9.8622 8.1301 4.666 9.8622 8.1301 5.5321 8.9962 3.8 3.8 2.9061 2.9061 2 2 12.43 10.2127 10.7679 10.7607 12.8125 12.7257 11.616 12.2609 11.7707 13.8137 13.1689 8.9962 13.0173 13.6621 8.1301 7.9181 7.5196 9.2082 9.6067 14.8656 14.9778 6.3981 10.3991 7.5932 4.666 10.3991 7.5932 6.069 8.9962 2.9132 2.9132 1.4643 1.4643 0.9025 -1.5975 -0.1908 -0.5975 -3.8361 -0.0975 -2.0975 -1.7999 -1.592 -0.5975 -0.9339 -2.7135 -2.818 -0.0975 -3.7316 -0.0975 0.9025 -0.5975 1.4025 2.4025 -0.5975 2.9025 2.9025 -0.0975 3.9025 3.9025 -1.5975 4.4025 -0.5975 -1.5975 -0.0628 -2.1322 -0.5767 -1.6183 -1.8324 -1.592 -2.2086 0.0216 -1.2983 -0.4732 -2.8635 -3.332 0.4157 -2.668 -2.1995 -1.2175 -3.8816 -4.3501 -0.7175 1.4851 0.7948 0.8199 1.5102 -4.4025 -3.3345 0.5225 2.5925 2.5925 0.5225 4.2125 4.2125 -1.9075 5.0225 0.5571 -2.7521 -0.2646 -1.9304 8 8 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 10 16 20 20 21 21 22 23 24 25 26 29 29 30 31 32 33 27 30 12 14 4 22 23 24 27 25 26 29 28 28 30 31 32 33 34 34 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 653 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB0000000000000000000000000000001600000003C6080000000000000B1F400001E00100000000D28C19E043CC0F2C81000A8033577540082802031122008D8A1B874980860F2C091B1942008609600C8C8071889808E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,4S)-4-(3-aminopropyl)-N-[(1R)-3-phenyl-1-(3-quinolylcarbamoyl)propyl]pyrrolidine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,4S)-4-(3-aminopropyl)-N-[(2R)-1-oxo-4-phenyl-1-(3-quinolinylamino)butan-2-yl]-2-pyrrolidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>,4<I>S</I>)-4-(3-aminopropyl)-<I>N</I>-[(2<I>R</I>)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,4S)-4-(3-aminopropyl)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,4S)-4-(3-azanylpropyl)-N-[(2R)-1-oxidanylidene-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,4S)-4-(3-aminopropyl)-N-[(1R)-3-phenyl-1-(3-quinolylcarbamoyl)propyl]pyrrolidine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H33N5O2/c28-14-6-9-20-15-25(29-17-20)27(34)32-24(13-12-19-7-2-1-3-8-19)26(33)31-22-16-21-10-4-5-11-23(21)30-18-22/h1-5,7-8,10-11,16,18,20,24-25,29H,6,9,12-15,17,28H2,(H,31,33)(H,32,34)/t20-,24+,25-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GHISTTQGCWUFJD-AMDXRBSFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 459.26342531 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H33N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 459.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(CNC1C(=O)NC(CCC2=CC=CC=C2)C(=O)NC3=CC4=CC=CC=C4N=C3)CCCN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1[C@@H](CN[C@@H]1C(=O)N[C@H](CCC2=CC=CC=C2)C(=O)NC3=CC4=CC=CC=C4N=C3)CCCN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 109 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 459.26342531 34 3 3 0 0 0 0 0 1 -1