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11.4279 12.0957 3.7859 3.4287 3.1181 13.0892 14.7355 3.1961 12.7785 14.4249 13.4464 5.2315 3.12 3.8776 3.5852 5.618 5.0099 5.1743 6.3281 6.4144 6.2501 5.8994 1.8721 1.3933 2.1279 3.8785 3.4818 2.6998 11.1572 10.3507 9.7575 4.6527 4.8171 8.0783 7.0998 10.6966 11.825 6.1968 6.0324 6.5568 8.6338 9.3915 10.386 13.0573 11.2643 8.7965 10.2533 6.554 6.3896 6.0742 6.6674 12.3024 12.8956 4.7325 6.117 7.5354 8.2484 9.4643 14.6631 15.2563 8.2484 12.7467 9.8467 9.6823 6.8454 13.5179 6.8454 14.9253 14.7609 10.6139 10.0353 8.3278 7.5285 5.1785 4.5998 12.1991 11.6205 12.5394 12.318 8.8245 12.7024 3.5933 3.0147 13.7636 13.985 4.7391 5.7598 2.5114 16.1243 16.3457 12.6751 15.3422 3.6576 2.7821 2.7347 12.1719 14.8389 13.5498 7.3802 7.2546 3.7843 -3.2462 -3.9906 0.3947 -0.0628 10.3123 -1.632 1.2196 -7.174 0.1434 -3.7843 -12.8771 6.8421 4.9411 8.9494 -5.1473 -2.7082 -7.1692 2.2957 11.1823 0.0628 -1.2196 -6.6359 10.8504 -8.5369 -0.3947 12.8771 11.7204 -4.3224 5.6854 5.4792 6.2234 7.7926 8.5369 6.6359 9.4875 6.0172 7.174 7.9988 -4.403 -4.6092 -5.5597 10.2318 9.1556 3.9906 -5.8645 -3.4525 -1.7576 3.2462 -0.1434 8.4113 -6.8645 -5.6854 -6.3645 -4.9411 -0.4753 1.5514 -1.0939 -1.5514 0.6009 -1.0133 -5.3645 10.1061 -5.4792 -0.6815 8.6175 -7.3645 0.4753 -1.3001 -5.8645 -8.3307 -6.8645 -7.3802 11.9266 -0.6009 7.8732 9.568 -9.075 -4.5286 -2.2507 -0.5558 -10.0255 8.0794 9.7742 9.0299 -2.4569 -0.7621 -1.7126 -10.2318 -10.7698 12.4647 -11.1823 -11.7204 -11.9266 5.8132 5.1515 4.9039 6.3513 7.6648 8.829 8.049 6.3806 9.1954 9.9754 5.0689 6.6239 5.8894 5.4106 6.9814 7.7633 7.3666 -4.9923 -3.9896 -4.5219 10.5238 9.7438 9.6171 9.4108 -1.8855 -5.7366 2.9542 3.7342 0.4459 8.0836 7.836 -2.836 -5.8132 -6.3645 -1.0646 -7.7585 1.2594 2.0393 -1.7136 -1.1813 -2.1711 -1.6388 2.1679 11.3101 0.6521 -4.7445 -1.8089 -6.0988 -5.5665 -7.9845 -6.7638 0.1832 0.9632 -5.5545 -8.92 -7.1745 -9.367 -8.5871 7.2839 10.0295 11.4397 10.7226 -2.7121 0.0335 7.618 10.3636 -9.1263 -8.0755 1.8089 9.1578 -3.0462 -0.3006 0.1946 -0.8562 13.3386 13.005 -1.8404 -3.7331 -4.7839 -9.7703 -10.642 12.8787 12.9261 12.0506 -11.3101 -12.1818 -13.3386 8 8 5 5 5 8 8 6 8 8 6 5 8 6 6 8 8 8 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 20 20 32 35 42 44 44 46 48 48 50 52 54 55 58 64 68 68 69 71 71 72 73 78 79 82 83 84 84 85 86 88 89 91 92 94 95 54 56 16 15 18 48 56 17 54 64 19 23 69 25 24 72 78 79 74 82 83 74 27 85 86 88 89 91 92 87 87 90 90 94 95 96 96 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2630 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 17 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 41 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC000000000000000000000000000001600000003060C180000000005801F400001E00100800000D2CE19E063FC6F2C99200A803B577740082802131222009D9A1BE6C988A76FEC2D9B394700866F613D8D8079DC9E08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(1S)-2-[[(1S)-3-amino-1-[[(1S)-2-[[(1S)-3-[[2-[[(1S)-1-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-[(N'-methylcarbamimidoyl)amino]butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-benzyl-2-oxo-propyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-[[2-[[(2S)-1-[[(2S)-5-[[amino(methylimino)methyl]amino]-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-oxo-1-phenylbutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]butanediamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-<I>N</I>-[(2<I>S</I>)-1-[[(2<I>S</I>)-4-amino-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-4-[[2-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[(<I>N</I>&apos;-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-oxo-1-phenylbutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1<I>H</I>-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2<I>R</I>)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-oxo-1-phenylbutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(2S)-1-[[(2S)-4-azanyl-1-[[(2S)-1-[[(2S)-4-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-3-oxidanylidene-1-phenyl-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]-2-[[(2R)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(1S)-2-[[(1S)-3-amino-1-[[(1S)-2-[[(1S)-3-[[2-[[(1S)-1-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]carbamoyl]-4-[(N'-methylamidino)amino]butyl]carbamoyl]-3-methyl-butyl]amino]-2-keto-ethyl]amino]-1-benzyl-2-keto-propyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]-3-keto-propyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]succinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C65H87N17O14/c1-36(2)25-48(60(92)76-45(19-12-24-73-65(70)71-3)59(91)78-47(57(69)89)28-38-15-8-5-9-16-38)75-56(88)34-72-33-53(85)46(27-37-13-6-4-7-14-37)77-64(96)52(35-83)82-63(95)51(31-55(68)87)81-61(93)49(29-40-32-74-44-18-11-10-17-42(40)44)80-62(94)50(30-54(67)86)79-58(90)43(66)26-39-20-22-41(84)23-21-39/h4-11,13-18,20-23,32,36,43,45-52,72,74,83-84H,12,19,24-31,33-35,66H2,1-3H3,(H2,67,86)(H2,68,87)(H2,69,89)(H,75,88)(H,76,92)(H,77,96)(H,78,91)(H,79,90)(H,80,94)(H,81,93)(H,82,95)(H3,70,71,73)/t43-,45+,46+,47+,48+,49+,50+,51+,52+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FAQYJTUJDIEITC-ICXLSGHGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1329.66184052 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C65H87N17O14 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1330.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(C(=O)NC(CCCNC(=NC)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)CNCC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC(=O)N)NC(=O)C(CC5=CC=C(C=C5)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C[C@@H](C(=O)N[C@@H](CCCNC(=NC)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)CNCC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](CC5=CC=C(C=C5)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 524 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1329.66184052 96 9 9 0 0 0 0 0 1 -1