44342165 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 84 8 8 8 8 8 8 8 8 7 7 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 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 1 2 3 4 5 5 6 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 17 18 18 19 19 19 20 20 20 22 22 22 23 23 23 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 31 31 31 34 34 35 35 37 37 38 38 39 39 40 40 21 24 32 33 34 78 36 79 36 41 80 18 24 50 21 26 55 23 66 67 27 33 68 29 32 69 35 42 42 81 82 42 83 84 18 19 20 43 21 44 22 45 46 47 48 49 51 52 53 24 25 54 30 56 57 32 58 59 28 36 60 31 61 62 33 34 63 37 38 35 64 65 70 71 72 73 39 74 40 75 41 76 41 77 2 2 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 17 18 20 19 43 2 1 18 9 17 21 44 1 1 23 11 24 25 54 1 1 27 12 28 36 60 1 1 29 13 34 33 63 2 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 84 6.3301 2.866 5.4641 8.9282 6.3301 9.7942 8.0622 2.866 4.5981 5.4641 4.5981 8.0622 7.1962 12.3923 14.1244 13.2583 3.732 4.5981 3.732 2.866 5.4641 2.866 3.732 3.732 2.866 6.3301 8.9282 9.7942 7.1962 2.866 10.6603 6.3301 8.0622 6.3301 11.5263 8.9282 3.732 2 3.732 2 2.866 13.2583 3.732 5.135 4.3426 3.9441 2.556 2.3291 3.176 5.135 3.176 2.3291 2.556 3.732 4.9272 2.654 2.2554 6.5422 6.9407 8.9282 9.3957 10.1928 6.6592 11.0588 10.2617 5.135 4.5981 7.5252 7.7331 5.7196 6.1181 11.1278 11.9248 4.269 1.4631 4.269 1.4631 5.7932 9.7942 2.3291 14.6613 14.1244 13.7953 12.7214 -0.655 -1.655 2.845 3.845 5.345 7.345 7.345 -7.655 -1.655 0.845 -3.655 5.345 2.845 5.845 5.845 4.345 -0.155 -0.655 0.845 -0.655 -0.155 1.345 -3.155 -2.155 -3.655 1.345 5.845 5.345 3.845 -4.655 5.845 2.345 4.345 4.345 5.345 6.845 -5.155 -5.155 -6.155 -6.155 -6.655 5.345 -0.775 -0.965 0.7373 1.4276 -0.1181 -0.965 -1.1919 -1.965 1.8819 1.655 0.8081 -3.775 1.155 -3.0724 -3.7627 0.7624 1.4527 5.225 4.87 4.87 3.535 6.32 6.32 -3.345 -4.275 5.655 2.535 4.4527 3.7624 4.87 4.87 -4.845 -4.845 -6.465 -6.465 5.655 7.965 -7.965 5.535 6.465 4.035 4.035 5 5 6 6 5 8 8 8 8 8 8 17 18 23 27 29 30 30 37 38 39 40 20 9 11 12 13 37 38 39 40 41 41 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 937 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 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BFC00000000000000000000000000000000000000300000000000000000010000001E00100800000D2CE19806330E82C00200A80221D23C000200012020000888818E08880A763682913394700026F61198980798D9A08E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxopropyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-2-[[(2<I>S</I>)-2-[[2-[[(2<I>S</I>,3<I>S</I>)-2-[[(2<I>R</I>)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[[(2S)-2-[2-[[(2S,3S)-2-[[(2R)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]ethanoylamino]-3-oxidanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-valeric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C26H42N8O8/c1-3-14(2)21(34-22(38)17(27)11-15-6-8-16(36)9-7-15)24(40)31-12-20(37)32-19(13-35)23(39)33-18(25(41)42)5-4-10-30-26(28)29/h6-9,14,17-19,21,35-36H,3-5,10-13,27H2,1-2H3,(H,31,40)(H,32,37)(H,33,39)(H,34,38)(H,41,42)(H4,28,29,30)/t14-,17+,18-,19-,21-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MWOGMBZGFFZBMK-VPRYHYFJSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 594.31256033 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H42N8O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 594.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)C(C(=O)NCC(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@@H](CC1=CC=C(C=C1)O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 285 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 594.31256033 42 5 5 0 0 0 0 0 1 -1