70408715 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 8 8 8 8 7 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 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 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 17 17 17 17 18 18 18 18 19 19 20 20 21 21 21 22 22 25 25 25 26 26 26 27 27 28 29 29 30 30 33 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 40 23 24 33 77 34 78 31 32 15 25 49 16 26 50 29 31 57 30 32 58 19 71 72 20 73 74 14 15 23 16 24 27 28 19 35 36 41 20 37 38 42 31 43 32 44 22 23 33 24 34 29 45 46 30 47 48 28 51 52 53 54 55 56 39 40 59 60 61 62 63 64 65 66 67 68 69 70 40 75 76 2 2 1 1 1 1 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 19 11 17 31 43 1 1 20 12 18 32 44 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 4.666 4.666 2.9176 2.9176 7.2399 7.2399 6.4144 6.4144 8.1232 8.1232 8.9603 8.9603 5.5321 5.5321 6.426 6.426 9.8436 9.8436 8.9719 8.9719 3.8 3.8 4.666 4.666 7.2746 7.2746 7.3321 7.3321 7.2631 7.2631 8.1117 8.1117 2.9061 2.9061 10.7038 9.8552 10.7038 9.8552 2 2 10.3841 10.3841 9.5052 9.5052 7.4934 7.8839 7.8839 7.4934 5.874 5.874 7.8678 7.8678 7.0443 6.6538 6.6538 7.0443 8.6637 8.6637 11.02 11.2371 10.3876 9.2352 9.8624 10.4751 10.3876 11.2371 11.02 10.4751 9.8624 9.2352 9.4936 8.4198 9.4936 8.4198 1.4643 1.4643 2.3843 2.3843 2 -2 2.0346 -2.0346 5.5444 -5.5444 2.0346 -2.0346 4.0545 -4.0545 6.5643 -6.5643 0.5 -0.5 1.0347 -1.0347 5.0744 -5.0744 5.5644 -5.5644 0.5 -0.5 1 -1 2.5446 -2.5446 0.5208 -0.5208 3.5445 -3.5445 5.0544 -5.0544 1.0347 -1.0347 5.5844 4.0745 -5.5844 -4.0745 0.5208 -0.5208 4.7707 -4.7707 5.8806 -5.8806 1.9645 2.6593 -2.6593 -1.9645 2.3384 -2.3384 0.8329 -0.8329 4.1246 3.4298 -3.4298 -4.1246 3.7507 -3.7507 5.0511 5.9006 6.1178 4.0674 3.4546 4.0817 -6.1178 -5.9006 -5.0511 -4.0817 -3.4546 -4.0674 6.8805 6.8681 -6.8805 -6.8681 0.8329 -0.8329 2.3508 -2.3508 8 8 8 8 8 5 6 8 8 8 8 8 8 8 13 13 14 15 16 19 20 21 21 22 27 33 34 39 14 15 16 27 28 11 12 22 33 34 28 39 40 40 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 844 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB8000000000000000000000000000000000000003060C0000000000000C14000001E00100800000D2CC1980432C682C002008802A55250008200002522000888818E6CC808663EC294939471C864F611C8D947DFD8F38E81008140001A00008201068000340000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-amino-3-methyl-butanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxo-1-anthryl]amino]ethyl]-3-methyl-butanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-amino-3-methyl-1-oxobutyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxo-1-anthracenyl]amino]ethyl]-3-methylbutanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-2-amino-<I>N</I>-[2-[[4-[2-[[(2<I>S</I>)-2-amino-3-methylbutanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-3-methylbutanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-3-methylbutanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-azanyl-N-[2-[[4-[2-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]ethylamino]-5,8-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-1-yl]amino]ethyl]-3-methyl-butanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-amino-3-methyl-butanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-diketo-1-anthryl]amino]ethyl]-3-methyl-butyramide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C28H38N6O6/c1-13(2)23(29)27(39)33-11-9-31-15-5-6-16(32-10-12-34-28(40)24(30)14(3)4)20-19(15)25(37)21-17(35)7-8-18(36)22(21)26(20)38/h5-8,13-14,23-24,31-32,35-36H,9-12,29-30H2,1-4H3,(H,33,39)(H,34,40)/t23-,24-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MNAUAHNEPDGAGH-ZEQRLZLVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 554.28528295 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C28H38N6O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 554.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(C(=O)NCCNC1=C2C(=C(C=C1)NCCNC(=O)C(C(C)C)N)C(=O)C3=C(C=CC(=C3C2=O)O)O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)[C@@H](C(=O)NCCNC1=C2C(=C(C=C1)NCCNC(=O)[C@H](C(C)C)N)C(=O)C3=C(C=CC(=C3C2=O)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 209 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 554.28528295 40 2 2 0 0 0 0 0 1 -1