70683451 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 80 81 82 83 8 8 8 8 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 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 2 3 4 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 18 18 18 19 20 21 21 21 22 22 23 24 24 25 25 26 26 26 28 28 29 30 30 30 31 31 32 32 34 34 35 35 37 37 38 38 39 39 40 40 41 42 43 43 43 43 44 44 44 46 46 46 17 23 27 36 72 33 40 45 45 13 23 51 17 18 53 19 20 56 27 67 68 33 37 71 14 17 47 15 48 49 16 20 19 22 21 27 50 24 52 25 54 55 28 57 26 29 58 31 32 30 59 60 29 61 62 33 63 64 34 65 35 66 36 69 36 70 38 39 41 73 42 74 41 42 75 76 44 45 77 78 46 79 80 81 82 83 2 2 2 1 1 2 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 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 13 8 14 17 47 1 1 18 9 21 27 50 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 80 81 82 83 7.2566 7.9244 5.5637 8.1421 9.6173 13.5779 14.867 6.6353 5.6103 4.6783 4.2746 10.9065 5.9674 4.9889 4.6783 3.732 6.2781 5.9209 3.732 5.2619 6.8994 2.866 7.6138 2.866 7.2101 8.2816 5.2531 2 2 9.2601 6.5422 8.1886 9.928 6.8529 8.4993 7.8314 11.5743 12.5528 11.2637 12.91 13.2207 11.9315 15.2242 16.2027 14.5564 16.8706 5.7748 4.9684 4.3751 5.3142 6.4427 5.8819 5.0036 6.92 7.5132 4.8709 2.866 2.866 7.7553 8.5129 1.4631 1.4631 9.7865 9.0289 5.9356 8.6027 3.8605 4.082 6.4388 9.1059 11.0991 8.7488 12.7454 10.657 13.8274 11.7389 14.6979 15.4555 16.7291 15.9715 16.4091 17.2846 17.332 0.5998 -0.1445 3.7832 6.0967 -3.3279 -5.1484 -3.9916 -1.3012 1.1379 -3.3231 2.6265 -2.1712 -0.5569 -0.7632 -1.7137 -2.0184 0.3936 2.0884 -3.0184 -2.5184 2.2946 -1.5184 -1.095 -3.5184 3.2451 -1.8393 2.8327 -2.0184 -3.0184 -1.6331 3.9894 3.4514 -2.3774 4.94 4.4019 5.1462 -2.9155 -2.7093 -3.866 -4.4041 -3.4536 -4.6103 -5.6865 -5.4803 -4.9422 -6.2246 -1.1463 -0.1435 -0.6758 1.9606 -1.8906 -2.5184 1.01 1.675 2.2073 -3.9125 -0.8984 -4.1384 -2.167 -2.4146 -1.7084 -3.3284 -1.3055 -1.0578 3.8616 2.9899 3.088 2.0372 5.4014 4.5297 -1.5819 6.2246 -2.1199 -3.9939 -3.3257 -5.1996 -6.0141 -6.2617 -5.1526 -4.905 -6.6386 -6.686 -5.8105 8 8 5 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 13 15 15 16 16 18 19 22 24 25 25 28 31 32 34 35 37 37 38 39 40 40 19 20 8 16 20 19 22 9 24 28 29 31 32 29 34 35 36 36 38 39 41 42 41 42 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1040 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB8000000000000000000000000000001600000003060C000000000005801F400001E00100800000C2CC19E043ECEF2C99600A80335F75C0082882031222008D9A1BE6C980C66F2C6B1BB967A28E4D611C8F807BDC9E08EA0400000000200004080000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[[4-[[(1S)-2-[[(1S)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-4-oxo-butanoyl]amino]phenyl] butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 butanoic acid [4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutyl]amino]phenyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[[4-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1<I>H</I>-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[[4-[[(2S)-1-[[(2S)-1-azanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoyl]amino]phenyl] butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 butyric acid [4-[[4-[[(1S)-2-[[(1S)-2-amino-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-4-keto-butanoyl]amino]phenyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C34H37N5O7/c1-2-5-32(43)46-25-14-10-23(11-15-25)37-30(41)16-17-31(42)38-29(19-22-20-36-27-7-4-3-6-26(22)27)34(45)39-28(33(35)44)18-21-8-12-24(40)13-9-21/h3-4,6-15,20,28-29,36,40H,2,5,16-19H2,1H3,(H2,35,44)(H,37,41)(H,38,42)(H,39,45)/t28-,29-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JXWZPSPIJGIVDN-VMPREFPWSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 627.26929854 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H37N5O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 627.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(=O)OC1=CC=C(C=C1)NC(=O)CCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(=O)OC1=CC=C(C=C1)NC(=O)CCC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 193 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 627.26929854 46 2 2 0 0 0 0 0 1 -1