71551009 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 11 12 12 13 13 13 14 14 17 18 19 19 19 20 20 20 21 21 22 22 22 22 23 23 24 24 24 25 25 26 26 27 27 27 28 28 29 29 30 30 31 32 33 33 34 34 35 35 36 37 37 38 38 39 39 15 16 40 79 9 15 47 16 19 53 17 18 54 10 59 60 37 77 78 13 16 41 11 15 42 12 43 44 14 18 21 45 46 17 26 28 48 20 49 50 23 51 52 33 34 24 25 55 56 29 30 27 57 58 31 32 35 61 37 62 63 36 64 31 65 32 66 67 68 38 69 39 70 36 71 72 73 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 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 1 1 2 1 2 1 1 1 1 2 1 1 1 9 4 13 16 41 1 1 10 7 11 15 42 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 79 5.6103 8.8564 8.1421 7.2566 9.2136 4.6783 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 12.1491 12.5063 13.1276 13.4848 6.5422 8.1886 2 2 17.0882 6.8529 8.4993 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 9.021 4.8709 15.3004 14.5427 14.9155 15.6731 7.242 6.4427 2.866 16.9467 16.1891 2.866 11.7351 12.3137 13.3203 13.8989 5.9356 8.6027 1.4631 1.4631 16.5618 17.3194 6.4388 9.1059 18.4808 18.2593 7.728 -0.185 1.3842 4.7739 -0.7231 -0.3106 -4.646 -2.6241 -1.1 0.2275 -1.8798 -2.086 -3.0365 0.9718 -3.3413 -0.9293 0.4337 -4.3413 -3.8413 -0.1044 -0.8487 1.9223 -0.0238 -0.6425 -0.7681 -0.23 -2.8413 -0.5619 -4.8413 0.308 -1.3868 0.5143 -1.1806 2.6666 2.1285 -3.3413 -4.3413 -1.3062 3.6171 3.079 3.8233 0.0996 -2.4691 -1.4664 -1.9987 1.2638 0.4839 -1.1845 -3.8413 0.2232 0.4709 -1.1763 -1.424 -0.8999 -5.2353 0.3038 0.5514 -1.0958 -1.3434 -2.4962 -3.2134 -2.2213 -0.2343 0.0133 -5.4613 0.7695 -1.9761 1.1036 -1.642 2.5387 1.667 -3.0313 -4.6513 -1.6338 -1.8815 4.0786 3.2069 -1.5615 -0.5107 5.2353 8 8 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 9 10 12 12 14 14 17 21 21 23 23 25 25 26 28 29 30 33 34 35 38 39 17 18 4 7 14 18 17 26 28 33 34 29 30 31 32 35 36 31 32 38 39 36 40 40 0 Compound Canonicalized 5 2021.05.07 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)-N-[2-[4-(4-aminobutyl)phenyl]ethyl]-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)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-(4-hydroxyphenyl)propanamide 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-(4-hydroxyphenyl)propanamide 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-(4-hydroxyphenyl)propanamide 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-(4-hydroxyphenyl)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-(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(19-24-12-14-26(38)15-13-24)37-31(39)28(34)20-25-21-36-29-7-2-1-6-27(25)29/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 XFEMVDYKBBBBDK-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)NC(CC3=CC=C(C=C3)O)C(=O)NCCC4=CC=C(C=C4)CCCCN)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)N[C@@H](CC3=CC=C(C=C3)O)C(=O)NCCC4=CC=C(C=C4)CCCCN)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