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7.9244 8.4993 7.6138 10.4097 6.3246 14.4168 14.1628 8.5458 10.1456 6.2781 9.1206 4.6783 9.0741 6.8529 6.7599 6.4957 5.2066 6.4027 8.049 7.5673 9.8349 6.8994 9.7884 5.9674 10.5028 8.8564 7.2566 7.2101 4.9889 9.4778 10.7669 4.6783 11.4813 3.732 8.7634 6.5422 7.7849 9.4312 3.732 11.6159 5.2619 6.6353 7.117 2.866 11.792 12.1491 2.866 12.498 11.5827 7.4277 2 2 12.7705 13.1276 13.4383 13.347 12.4317 13.3138 6.1851 7.0705 7.9813 9.4209 6.3525 6.5169 9.981 8.9598 5.5534 9.9764 10.734 7.757 7.5926 4.9684 4.3751 10.7523 5.864 10.644 10.5357 8.5139 9.3701 5.9953 6.1597 7.2585 8.0162 5.8819 4.8709 6.5701 6.7345 2.866 11.3779 11.9565 2.866 12.5186 11.0358 8.66 9.6807 7.9746 7.8103 1.4631 1.4631 12.9631 13.5417 13.8939 12.4111 8.0279 14.8309 14.7097 6.0817 7.1024 4.7925 5.014 6.5953 5.796 8.2416 8.4631 -0.8498 -4.4457 0.1007 -5.3962 3.1585 -6.5529 -1.3073 3.5775 -2.5446 -0.4374 -3.9076 2.0018 -7.6243 4.6471 0.6388 5.9295 2.3336 1.1769 7.6243 7.0862 -2.7508 -1.3879 -2.0065 1.2575 -4.8581 -2.1322 -1.5941 -3.7014 -1.056 -5.0643 0.3069 1.4637 -6.0148 -1.926 -6.3196 3.6966 -0.3117 3.4904 2.9523 -7.3196 1.9921 -6.8196 -5.6024 4.2347 -5.8196 -0.9754 -2.6703 -7.8196 1.5211 2.9916 5.1852 -6.3196 -7.3196 -0.7692 -2.464 -1.5135 2.0496 3.52 3.049 1.3831 6.88 -3.2123 -0.9264 -1.7145 -2.4944 1.8468 -3.0061 -4.3966 -2.4598 -2.7074 -1.348 -0.5681 -4.4447 -4.977 -0.3095 -3.4461 0.856 2.0389 1.8739 3.8244 -0.0197 -0.7996 3.1627 2.9151 -6.8196 -8.2136 4.5267 3.7468 -5.1996 -0.514 -3.2596 -8.4396 0.9015 3.2836 5.1086 4.775 4.8932 5.6731 -6.0096 -7.6296 -0.1799 -2.9255 1.7576 4.1397 -5.8576 -1.7688 3.2855 2.7951 2.4615 1.6384 0.5876 8.2136 7.4964 7.6756 6.6248 8 8 6 5 5 6 8 8 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 21 22 24 25 33 33 34 34 35 35 36 40 41 41 45 46 47 48 49 50 52 54 55 57 58 40 42 9 10 12 11 35 42 46 47 40 45 14 48 49 50 52 54 55 53 57 58 53 56 56 59 59 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1490 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 23 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC000000000000000000000000000001600000003060C000000000005801F400001E00100800000C2CC19E043DCEF2C99200A80335F77C0082802131222008D9A1BE6C980A66F2C291B394700864D611D8D80798D9F28EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-(1H-indol-3-yl)propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1<I>H</I>-indol-3-yl)propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C41H54N12O8/c42-29(6-3-17-47-40(43)44)35(56)51-32(19-23-9-13-26(54)14-10-23)38(59)52-33(20-24-11-15-27(55)16-12-24)37(58)50-31(8-4-18-48-41(45)46)36(57)53-34(39(60)61)21-25-22-49-30-7-2-1-5-28(25)30/h1-2,5,7,9-16,22,29,31-34,49,54-55H,3-4,6,8,17-21,42H2,(H,50,58)(H,51,56)(H,52,59)(H,53,57)(H,60,61)(H4,43,44,47)(H4,45,46,48)/t29-,31-,32-,33-,34-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GGYVUDMEBYSCJI-JUZBSFEJSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 842.41875673 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C41H54N12O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 842.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CCCN=C(N)N)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)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CCCN=C(N)N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 365 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 842.41875673 61 5 5 0 0 0 0 0 1 -1