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87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 8.0622 13.2583 5.4641 3.732 15.8564 14.9904 2.866 18.4545 8.9282 11.5263 6.3301 14.1244 3.732 16.7224 16.7224 19.3205 19.3205 20.1865 18.4545 9.7942 10.6603 7.1962 9.7942 7.1962 12.3923 8.0622 10.6603 12.3923 6.3301 8.0622 13.2583 13.2583 10.6603 14.9904 6.3301 5.4641 13.2583 4.5981 14.9904 11.5263 4.5981 15.8564 14.1244 15.8564 17.5885 17.5885 5.4641 18.4545 15.8564 2.866 18.4545 18.4545 2 19.3205 9.2573 10.2617 11.0588 6.6592 9.5822 9.1836 7.7331 11.8554 8.9282 11.5263 10.8723 11.2708 11.7817 12.1803 6.1181 5.7196 6.3301 7.7522 8.5991 8.3722 13.8689 13.4704 10.4482 10.0497 14.9904 14.1244 5.7101 6.3301 6.9501 12.6477 13.0463 4.5981 14.7783 14.3798 11.8363 12.0632 11.2163 4.5981 13.8144 14.6613 14.4344 16.0685 16.467 17.5885 3.732 16.7224 16.9779 17.3764 5.7741 6.001 5.1541 19.0651 18.6665 3.732 17.8439 18.2424 1.69 1.4631 2.31 16.7224 17.2594 19.8574 19.3205 20.1865 20.7235 18.4545 17.9175 2 2 -0.5 2.5 -0.5 4 2 2 0.5 1 1 0.5 0.5 1 4 0.5 -2.5 -4 -4 1 0.5 0.5 2 -0.5 0.5 1 2.5 -0.5 -1 -1 -1 1 3.5 1 -2 0.5 -2 1 2 4 2 0.5 -2.5 2.5 0.5 -0.5 2.5 -1 3.5 1 1 -2 0.5 -3.5 1.31 0.0251 0.0251 0.19 2.5826 1.8923 -0.19 0.19 -0.12 1.62 1.9174 2.6077 -0.3923 -1.0826 -0.4174 -1.1077 1.62 -1.5369 -1.31 -0.4631 -1.1077 -0.4174 4.0826 3.3923 0.38 -0.12 -2 -2.62 -2 -1.8923 -2.5826 0.38 2.5826 1.8923 3.4631 4.31 4.5369 2.62 -3.0369 -2.81 -1.9631 1.9174 2.6077 1.12 -0.12 1.62 -0.3923 -1.0826 1.9631 2.81 3.0369 -1.1077 -0.4174 3.12 -1.8923 -2.5826 1.0369 0.19 -0.0369 4.62 3.69 0.81 -0.12 -4.62 -3.69 -4.62 -3.69 5 6 5 6 5 5 6 6 20 22 24 25 34 38 41 45 9 11 30 10 12 13 4 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1250 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 29 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFC00000000000000000000000000000000000000000000000000000000000000001E00100800000D3CE18006030002C002002800011034000000010000000000818800000250160080201440000236009000011C0B000A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-acetamido-3-hydroxy-butanoyl]amino]-3-methyl-pentanoyl]amino]hexyl]amino]hexanoyl]amino]-N-[(1S)-1-carbamoyl-4-guanidino-butyl]pentanediamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-acetamido-3-hydroxy-1-oxobutyl]amino]-3-methyl-1-oxopentyl]amino]hexyl]amino]-1-oxohexyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>,3<I>S</I>)-2-[[(2<I>S</I>,3<I>R</I>)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]hexyl]amino]hexanoyl]amino]-<I>N</I>-[(2<I>S</I>)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]hexyl]amino]hexanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-acetamido-3-oxidanyl-butanoyl]amino]-3-methyl-pentanoyl]amino]hexyl]amino]hexanoyl]amino]-N-[(2S)-1-azanyl-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]pentanediamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-acetamido-3-hydroxy-butanoyl]amino]-3-methyl-pentanoyl]amino]hexyl]amino]hexanoyl]amino]-N-[(1S)-1-carbamoyl-4-guanidino-butyl]glutaramide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C35H67N11O8/c1-7-10-13-23(43-33(53)28(20(4)9-3)46-34(54)29(21(5)47)42-22(6)48)19-41-25(14-11-8-2)31(51)45-26(16-17-27(36)49)32(52)44-24(30(37)50)15-12-18-40-35(38)39/h20-21,23-26,28-29,41,47H,7-19H2,1-6H3,(H2,36,49)(H2,37,50)(H,42,48)(H,43,53)(H,44,52)(H,45,51)(H,46,54)(H4,38,39,40)/t20-,21+,23-,24-,25-,26-,28-,29-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MQPXOVRKKPPKFZ-QYKDHROSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 769.51740814 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C35H67N11O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 770.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC(CNC(CCCC)C(=O)NC(CCC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)N)NC(=O)C(C(C)CC)NC(=O)C(C(C)O)NC(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC[C@@H](CN[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 328 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 769.51740814 54 8 8 0 0 0 0 0 1 576