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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 8.9282 13.2583 10.6603 15.8564 8.0622 5.4641 18.4545 12.3923 5.4641 7.1962 2.866 2.866 4.5981 14.1244 11.5263 8.9282 16.7224 6.3301 3.732 16.7224 19.3205 10.6603 19.3205 17.5885 15.8564 20.1865 18.4545 12.3923 14.9904 9.7942 14.9904 12.3923 13.2583 7.1962 9.7942 10.6603 15.8564 15.8564 17.5885 7.1962 8.0622 11.5263 17.5885 8.9282 4.5981 15.8564 18.4545 6.3301 5.4641 4.5981 18.4545 11.5263 18.4545 3.732 6.3301 2.866 8.0622 3.732 16.7224 2 19.3205 11.8554 14.9904 9.2573 14.7783 14.3798 12.6044 13.0029 14.1244 6.6592 11.5263 10.4048 10.0063 16.0685 16.467 17.5885 8.9282 7.4082 7.8067 11.3142 10.9157 16.7224 16.9779 17.3764 6.3301 8.3176 8.7162 4.5981 15.6444 15.2458 19.0651 18.6665 6.1181 5.7196 5.2087 4.8101 17.8439 18.2424 3.1215 3.52 3.732 19.8574 19.3205 10.6603 10.1233 8.3722 7.5252 7.7522 1.69 1.4631 2.31 5.4641 17.5885 18.1254 15.8564 15.3195 2.866 20.1865 20.7235 18.4545 17.9175 2.75 1.25 -1.25 -1.25 1.25 -1.25 1.25 -3.25 -3.25 -3.25 3.25 1.25 3.25 -0.25 0.25 -0.25 0.25 0.25 -0.25 3.25 -0.25 -3.25 -3.25 4.75 4.75 -4.75 -4.75 -0.25 0.25 0.25 1.25 -1.25 0.25 -0.25 1.25 -0.25 1.75 -0.25 -0.25 -1.25 0.25 -1.75 -1.25 1.75 0.25 2.75 -1.75 -1.75 -0.25 1.25 0.25 -2.75 -2.75 1.75 -2.75 0.25 3.25 2.75 4.25 -0.25 -4.25 -0.56 -0.37 0.56 1.8326 1.1423 -1.8326 -1.1423 -0.87 -0.56 0.87 1.1423 1.8326 1.1674 1.8577 0.37 -0.87 -1.8326 -1.1423 -1.1674 -1.8577 0.87 -1.1423 -1.8326 0.87 1.8577 1.1674 -0.37 3.3326 2.6423 -1.8577 -1.1674 -1.1674 -1.8577 1.1423 1.8326 -2.6423 -3.3326 1.8577 1.1674 -0.87 0.06 -0.87 -3.87 -2.94 3.7869 3.56 2.7131 0.2869 -0.56 -0.7869 -3.87 5.37 4.44 5.37 4.44 3.87 -5.37 -4.44 -5.37 -4.44 6 5 5 6 6 5 28 29 30 34 39 45 15 14 16 18 17 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1610 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 32 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFC00400000000000000000000000000000000000000000000000000000000000001E04100800000828C5C004830802C00208280001903C00000001000010000081880000004012208020144000041600800000BC17020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S)-4-acetamido-5-[[(1S)-1-[[(1S)-1-[[(1S)-4-amino-1-[[(1S)-1-[[(1S)-1-carbamoyl-4-guanidino-butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-oxo-butyl]carbamoyl]-3-methylsulfanyl-propyl]carbamoyl]-3-carboxy-propyl]amino]-5-oxo-pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-(methylthio)-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4<I>S</I>)-4-acetamido-5-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-5-amino-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-azanyl-1-[[(2S)-1-[[(2S)-1-azanyl-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-5-oxidanylidene-pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S)-4-acetamido-5-[[(1S)-1-[[(1S)-1-[[(1S)-4-amino-1-[[(1S)-1-[[(1S)-1-carbamoyl-4-guanidino-butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-keto-butyl]carbamoyl]-3-(methylthio)propyl]carbamoyl]-3-carboxy-propyl]amino]-5-keto-valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C34H60N14O12S/c1-17(49)43-20(8-11-25(51)52)29(57)47-22(9-12-26(53)54)31(59)48-23(13-16-61-2)32(60)46-21(7-10-24(35)50)30(58)45-19(6-4-15-42-34(39)40)28(56)44-18(27(36)55)5-3-14-41-33(37)38/h18-23H,3-16H2,1-2H3,(H2,35,50)(H2,36,55)(H,43,49)(H,44,56)(H,45,58)(H,46,60)(H,47,57)(H,48,59)(H,51,52)(H,53,54)(H4,37,38,41)(H4,39,40,42)/t18-,19-,20-,21-,22-,23-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RJZNPROJTJSYLC-LLINQDLYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -6.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 888.42358458 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C34H60N14O12S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 889.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCSC)C(=O)NC(CCC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 490 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 888.42358458 61 6 6 0 0 0 0 0 1 -1