70693376 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 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 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 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 19 19 19 20 20 21 21 21 22 22 23 24 25 25 27 27 28 28 29 29 30 31 31 32 32 33 33 34 34 14 18 26 35 68 10 18 40 14 19 51 13 55 56 23 24 57 26 64 65 11 14 36 12 37 38 16 17 39 15 18 41 20 42 43 44 45 46 47 48 49 21 26 50 22 24 25 52 53 23 27 28 54 31 32 29 58 30 59 30 60 61 33 62 34 63 35 66 35 67 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 10 5 11 14 36 1 1 13 7 15 18 41 1 1 19 6 21 26 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 8.8564 5.6103 11.8385 14.4168 7.2566 9.2136 6.6353 4.6783 10.5493 7.5673 6.8994 7.2101 5.9674 8.5458 4.9889 6.5422 8.1886 6.2781 10.1921 4.6783 10.5028 3.732 3.732 5.2619 11.4813 10.86 2.866 2.866 2 2 12.1491 11.792 13.1276 12.7705 13.4383 6.9606 6.3525 6.5169 7.4027 7.6707 5.7748 4.9684 4.3751 7.0037 6.1282 6.0808 8.3164 8.7953 8.0607 9.7781 9.021 10.4822 9.889 5.8819 7.242 6.4427 4.8709 2.866 2.866 1.4631 1.4631 11.9565 11.3779 10.9634 9.9426 13.5417 12.9631 14.6094 2.6686 1.0994 0.6419 2.9554 0.5613 0.9737 -1.3397 -3.3616 -0.5149 1.5118 2.2561 3.2066 -0.5954 1.718 -0.8016 3.951 3.4129 0.3551 1.18 -1.7522 2.1305 -2.0569 -3.0569 -2.5569 2.3367 0.4357 -1.5569 -3.5569 -2.0569 -3.0569 1.5924 3.2872 1.7986 3.4934 2.7491 1.384 2.5482 1.7682 3.796 0.0998 -1.1848 -0.182 -0.7143 4.365 4.4124 3.5369 2.8062 3.5407 4.0196 1.6414 0.3844 2.7502 2.2178 -2.5569 -1.2119 -1.929 -3.951 -0.9369 -4.1769 -1.7469 -3.3669 1.0031 3.7487 -0.9763 -0.6427 1.3372 4.0828 3.5447 8 8 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 13 19 20 20 22 22 23 25 25 27 28 29 31 32 33 34 23 24 5 7 6 22 24 23 27 28 31 32 29 30 30 33 34 35 35 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 725 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB80000000000000000000000000000016000000030600000000000005801F400001E00100800000D2CC19E043EC6F2C99200A8033577540082802031222008D9A1BE6C980866F2C291B394700864D611C8D80798C9E08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(1S)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-pentanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-(1H-indol-3-yl)-1-oxopropyl]amino]-4-methylpentanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-<I>N</I>-[(2<I>S</I>)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2<I>S</I>)-2-amino-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]-4-methylpentanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(2S)-1-azanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]-2-[[(2S)-2-azanyl-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-pentanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(1S)-2-amino-1-(4-hydroxybenzyl)-2-keto-ethyl]-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-valeramide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H33N5O4/c1-15(2)11-23(26(35)30-22(24(28)33)12-16-7-9-18(32)10-8-16)31-25(34)20(27)13-17-14-29-21-6-4-3-5-19(17)21/h3-10,14-15,20,22-23,29,32H,11-13,27H2,1-2H3,(H2,28,33)(H,30,35)(H,31,34)/t20-,22-,23-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GGFDLHMXTGWZKG-PMVMPFDFSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 479.25325455 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H33N5O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 479.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 163 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 479.25325455 35 3 3 0 0 0 0 0 1 -1