71551934 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 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 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 12 13 13 16 17 18 18 18 19 19 19 20 20 21 21 21 21 22 22 23 23 23 24 24 25 25 26 26 26 27 27 28 28 29 29 30 31 32 32 33 33 34 34 35 36 36 37 37 38 38 39 14 15 8 14 46 16 17 52 15 18 53 9 58 59 36 77 78 12 15 40 10 14 41 11 42 43 13 17 20 44 45 16 25 27 47 19 48 49 22 50 51 33 34 23 24 54 55 28 29 26 56 57 30 31 32 60 36 61 62 35 63 30 64 31 65 66 67 35 68 37 69 38 70 71 72 73 39 74 39 75 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 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 8 3 12 15 40 1 1 9 6 10 14 41 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 76 77 78 5.6103 8.8564 7.2566 4.6783 9.2136 6.6353 18.0667 7.5673 5.9674 4.9889 4.6783 6.8994 3.732 6.2781 8.5458 3.732 5.2619 10.1921 10.86 7.2101 14.774 11.8385 15.4418 13.7955 2.866 16.4203 2.866 12.5063 12.1491 13.4848 13.1276 2 8.1886 6.5422 2 17.0882 8.4993 6.8529 7.8314 6.9606 5.7748 4.9684 4.3751 6.3525 6.5169 7.6707 5.8819 10.7185 9.9609 10.3336 11.0912 4.8709 9.021 15.3004 14.5427 14.9155 15.6731 7.242 6.4427 2.866 16.9467 16.1891 2.866 12.3137 11.7351 13.8989 13.3203 1.4631 8.6027 5.9356 1.4631 16.5618 17.3194 9.1059 6.4388 8.024 18.4808 18.2593 0.521 2.0902 -0.0171 -3.94 0.3954 -1.9181 -0.394 0.9335 -1.1738 -1.38 -2.3305 1.6778 -2.6353 -0.2233 1.1397 -3.6353 -3.1353 0.6016 -0.1427 2.6283 0.6822 0.0635 -0.0621 0.476 -2.1353 0.1441 -4.1353 -0.6808 1.014 -0.4746 1.2202 -2.6353 2.8345 3.3726 -3.6353 -0.6002 3.785 4.3231 4.5293 0.8056 -1.7631 -0.7604 -1.2927 1.9698 1.1899 -0.4785 -3.1353 0.9292 1.1768 -0.4703 -0.718 -4.5293 -0.1939 1.0098 1.2574 -0.3898 -0.6374 -1.7902 -2.5074 -1.5153 0.4717 0.7193 -4.7553 -1.2701 1.4755 -0.936 1.8096 -2.3253 2.373 3.2447 -3.9453 -0.9279 -1.1755 3.9129 4.7846 5.1186 -0.8555 0.1953 8 8 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 8 9 11 11 13 13 16 20 20 22 22 24 24 25 27 28 29 32 33 34 37 38 16 17 3 6 13 17 16 25 27 33 34 28 29 30 31 32 35 30 31 35 37 38 39 39 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 734 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB0000000000000000000000000000001600000003060C000000000005801F400001E00100000000C28C19E043CC0F2C99000A8033577540082802031022008D9A1B864980860F2C091B1942008609600C8C8071889C08EC0000000000200008000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[2-[4-(4-aminobutyl)phenyl]ethyl]-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-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-[[(2S)-2-amino-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-phenylpropanamide 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>S</I>)-2-amino-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]-3-phenylpropanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[2-[4-(4-aminobutyl)phenyl]ethyl]-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[2-[4-(4-azanylbutyl)phenyl]ethyl]-2-[[(2S)-2-azanyl-3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-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-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C32H39N5O2/c33-18-7-6-8-23-13-15-24(16-14-23)17-19-35-32(39)30(20-25-9-2-1-3-10-25)37-31(38)28(34)21-26-22-36-29-12-5-4-11-27(26)29/h1-5,9-16,22,28,30,36H,6-8,17-21,33-34H2,(H,35,39)(H,37,38)/t28-,30-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VTAYLPTYHJWJOC-JDXGNMNLSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 525.31037550 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H39N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 525.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CC(C(=O)NCCC2=CC=C(C=C2)CCCCN)NC(=O)C(CC3=CNC4=CC=CC=C43)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C[C@@H](C(=O)NCCC2=CC=C(C=C2)CCCCN)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)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 2021.05.07 525.31037550 39 2 2 0 0 0 0 0 1 -1