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101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 10.1725 8.9282 8.0622 13.7689 4.5981 3.732 5.4641 6.3301 10.7078 8.0622 12.0747 6.3301 5.4641 14.1847 15.9983 14.8084 9.7942 9.8988 10.8769 11.3769 10.9157 11.8667 8.9282 12.6099 7.1962 13.5609 6.3301 6.3301 7.1962 7.1962 14.3041 13.0257 13.2336 7.1962 5.4641 6.3301 12.4905 8.0622 15.2551 4.5981 3.732 12.6984 8.0622 2.866 7.1962 5.4641 13.6494 4.5981 2.866 2 7.1962 5.4641 13.8574 6.3301 9.8267 9.2788 9.834 10.6853 11.4433 11.8785 11.7918 12.4564 12.1213 12.901 8.0622 7.7331 14.0495 13.2699 11.6139 6.8671 6.1181 5.7196 7.7331 13.8155 14.5952 5.7932 13.6944 6.9841 6.5856 7.7522 8.5991 8.3722 11.9156 12.1619 15.7437 14.9641 4.5981 6.001 3.3335 4.1306 12.6121 12.0788 8.3722 8.5991 7.7522 2.866 14.3136 14.6454 7.7331 4.9272 13.7357 14.2691 16.5879 15.8694 3.486 2.866 2.246 1.69 1.4631 2.31 7.7331 4.9272 13.7711 13.2377 3.732 14.9373 15.2692 5.7932 0.3045 -0.2496 0.2504 0.5624 1.2504 4.7504 4.7504 -5.7496 -1.3428 -1.7496 0.9225 0.2504 2.7504 2.5187 -1.445 5.4531 -1.7496 -2.7441 -2.952 -2.086 -0.3647 -0.0557 -1.2496 -0.7248 -1.2496 -0.4158 1.2504 -1.7496 1.7504 -0.2496 -1.0849 1.2315 2.2096 2.7504 1.7504 -2.7496 2.8788 1.2504 -0.7759 3.2504 2.7504 3.8569 3.2504 3.2504 -3.2496 -3.2496 4.1659 4.2504 4.2504 2.7504 -4.2496 -4.2496 5.1441 -4.7496 -1.1304 -2.7441 -3.3607 -3.5416 -3.2042 -2.4504 -1.6252 0.1359 -1.1065 -1.2722 -2.3696 -0.9396 -0.0341 0.1317 1.3374 0.9404 -1.167 -1.8572 2.0604 -1.4666 -1.6323 -0.0596 1.7948 3.333 2.6428 0.7135 0.9404 1.7874 3.111 2.353 -0.3942 -0.2285 2.6304 3.0604 2.2755 2.2755 4.4709 3.8786 2.7135 3.5604 3.7874 2.6304 3.1251 2.1038 -2.9396 -2.9396 3.552 4.1443 -1.2534 -2.0515 4.2504 4.8704 4.2504 3.2874 2.4404 2.2135 -4.5596 -4.5596 5.7581 5.1657 5.3704 6.0596 5.0382 -6.0596 5 5 5 6 6 6 8 8 5 8 8 8 8 17 22 25 27 29 33 36 36 40 45 46 51 52 23 11 10 12 38 14 45 46 13 51 52 54 54 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1210 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 24 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFC00000000000000000000000000000160000000300000000000000000010000001E00100800000D2CC19804320E83C00200880221D218000200002020000888818E08880A663282913394700024D61198980798C9A08E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-1-oxohexyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-4-methylpentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-[[(2<I>S</I>,3<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-1-[(2<I>S</I>)-6-amino-2-[[(2<I>S</I>)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-azanyl-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]hexanoyl]pyrrolidin-2-yl]carbonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]prolyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C38H64N8O8/c1-5-24(4)32(36(51)44-30(38(53)54)21-23(2)3)45-34(49)29(22-25-14-16-26(47)17-15-25)43-35(50)31-13-10-20-46(31)37(52)28(12-7-9-19-40)42-33(48)27(41)11-6-8-18-39/h14-17,23-24,27-32,47H,5-13,18-22,39-41H2,1-4H3,(H,42,48)(H,43,50)(H,44,51)(H,45,49)(H,53,54)/t24-,27-,28-,29-,30-,31-,32-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JDVIBJLNEIKOTF-VDXNIVNJSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 760.48471103 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C38H64N8O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 761.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CCCCN)NC(=O)C(CCCCN)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 272 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 760.48471103 54 7 7 0 0 0 0 0 1 32