71551059 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 77 78 79 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 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 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 23 23 24 24 25 25 25 26 26 27 27 28 28 28 29 29 30 30 31 31 32 33 34 35 35 36 36 37 37 38 38 39 39 13 17 40 79 9 17 44 14 15 49 13 18 50 16 69 70 35 77 78 10 13 41 11 42 43 12 15 14 21 24 45 17 20 46 19 47 48 22 51 52 27 53 54 29 55 30 31 25 26 56 57 32 60 28 58 59 33 34 36 37 35 61 62 32 63 33 64 34 65 68 66 67 71 72 38 73 39 74 40 75 40 76 2 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 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 9 4 10 13 41 1 1 16 7 20 17 46 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 68 69 70 71 72 73 74 75 76 77 78 79 6.3246 4.6318 6.4957 6.2781 4.6783 7.6138 6.8994 15.2242 5.9674 4.9889 4.6783 3.732 6.6353 3.732 5.2619 5.9209 5.6103 8.2816 9.2601 5.2531 2.866 9.928 11.9315 2.866 12.91 11.2637 5.5637 13.5779 2 9.6173 10.9065 2 10.2852 11.5743 14.5564 6.5422 4.8959 6.8529 5.2066 6.1851 5.5534 4.9684 4.3751 6.8848 5.8819 6.1135 7.7553 8.5129 4.8709 7.8064 9.7865 9.0289 4.7062 4.8705 2.866 11.4052 12.1628 13.4364 12.6788 2.866 13.0515 13.8091 1.4631 9.0106 11.0991 10.0926 12.181 1.4631 7.3135 7.092 15.0827 14.3251 6.9563 4.2892 7.4596 4.7925 15.8309 15.0316 6.0817 -2.662 0.5214 6.2246 -0.0166 -3.7334 -1.5052 1.8844 -6.0967 -0.9672 -1.1734 -2.1239 -2.4286 -1.7115 -3.4286 -2.9286 1.6782 0.7277 -2.2496 -2.0433 2.4225 -1.9286 -2.7876 -5.0205 -3.9286 -4.8143 -4.2762 3.373 -5.5586 -2.4286 -3.7382 -2.5814 -3.4286 -4.4825 -3.3257 -5.3524 3.5792 4.1173 4.5297 5.0678 5.274 -0.5057 -0.5537 -1.086 0.1112 -2.9286 2.2675 -2.5772 -2.8248 -4.3227 -0.9159 -1.7157 -1.4681 2.7145 1.9346 -1.3086 -5.3482 -5.5958 -4.4867 -4.2391 -4.5486 -5.8863 -6.1339 -2.1186 -3.866 -1.9921 -5.0718 -3.1979 -3.7386 1.4229 2.4737 -5.0248 -4.7772 3.1178 3.9894 4.6576 5.5293 -5.9688 -6.686 6.686 8 8 6 8 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 9 11 11 12 12 14 16 21 22 22 24 26 26 27 27 29 30 31 36 37 38 39 14 15 4 12 15 14 21 24 7 29 30 31 32 33 34 36 37 32 33 34 38 39 40 40 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 766 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 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB0000000000000000000000000000001600000003060C000000000005801F400001E00100800000C2CC19E043CC6F2C99200A8033577540082802031222008D9A1BE6C980866F2C291B394700864D611C8D80798C9E08EE000000000020000C000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-N-[(1S)-2-[2-[4-(4-aminobutyl)phenyl]ethylamino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]-3-(4-hydroxyphenyl)propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-N-[(2S)-1-[2-[4-(4-aminobutyl)phenyl]ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-amino-<I>N</I>-[(2<I>S</I>)-1-[2-[4-(4-aminobutyl)phenyl]ethylamino]-3-(1<I>H</I>-indol-3-yl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-N-[(2S)-1-[2-[4-(4-aminobutyl)phenyl]ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-azanyl-N-[(2S)-1-[2-[4-(4-azanylbutyl)phenyl]ethylamino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]-3-(4-hydroxyphenyl)propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-N-[(1S)-2-[2-[4-(4-aminobutyl)phenyl]ethylamino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]-3-(4-hydroxyphenyl)propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C32H39N5O3/c33-17-4-3-5-22-8-10-23(11-9-22)16-18-35-32(40)30(20-25-21-36-29-7-2-1-6-27(25)29)37-31(39)28(34)19-24-12-14-26(38)15-13-24/h1-2,6-15,21,28,30,36,38H,3-5,16-20,33-34H2,(H,35,40)(H,37,39)/t28-,30-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UKNOBKQPUNQWRF-JDXGNMNLSA-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 2021.05.07 541.30529012 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H39N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 541.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NCCC3=CC=C(C=C3)CCCCN)NC(=O)C(CC4=CC=C(C=C4)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)NCCC3=CC=C(C=C3)CCCCN)NC(=O)[C@H](CC4=CC=C(C=C4)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 146 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 541.30529012 40 2 2 0 0 0 0 0 1 -1