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18.9602 2.3107 2.6678 2 8.6784 8.3212 8.0106 17.9817 19.6281 7.1102 5.821 17.6711 19.3174 18.3389 9.5786 11.1843 11.7776 11.667 7.6784 8.7286 8.5642 8.3463 9.2679 12.5808 13.0596 12.325 11.268 10.3925 10.3451 16.0497 6.9669 7.1313 15.2433 14.65 5.4388 6.4173 16.6099 16.7176 8.3714 8.2071 18.9706 15.2785 9.6848 9.8492 16.1568 4.9561 5.5493 11.6708 15.1458 13.689 17.1949 17.7881 10.9667 11.5599 13.1409 11.5063 19.5556 20.1489 14.3569 12.4279 13.1409 17.6392 14.7392 14.5748 11.738 18.189 11.738 19.8178 19.6535 3.4818 4.0604 4.4749 5.4957 10.071 9.4924 1.8966 2.4752 17.4319 17.2105 13.7171 1.3933 18.6561 18.8776 8.4858 7.9072 21.0168 21.2383 8.6384 8.8599 7.4039 17.5677 20.2348 7.6995 7.3028 6.5208 5.6931 5.2143 5.9488 17.0644 19.7315 18.4423 7.176 5.6068 3.9925 -2.7062 -3.4505 0.4772 0.9347 7.6335 -1.0919 1.7596 -6.6339 0.6835 -3.2443 -12.337 6.0192 4.5306 7.3016 -4.6072 -2.1681 -6.6291 2.0915 -0.6795 0.6029 -6.0958 10.1532 8.7902 -7.9969 11.848 0.1454 -3.7824 11.3099 5.4811 5.6874 6.6379 6.7635 6.2254 7.714 6.8441 7.3822 -3.8629 8.4583 -4.0691 6.5573 -5.0197 7.0954 3.7863 -5.3244 -2.9124 -1.2176 9.4089 -6.3244 -5.1453 2.8358 -5.8244 6.1449 0.3967 -4.401 0.0648 -1.0114 -0.4733 -0.5539 -4.8244 -4.9391 1.141 7.8397 -6.8244 -0.1414 5.9386 1.0153 -5.3244 -7.7906 -6.3244 -0.7601 -6.8401 -0.0608 -8.535 -3.9886 6.6829 4.9881 11.1037 -1.7106 -0.0158 -9.4855 6.4767 4.7819 5.5262 -1.9168 -0.222 -1.1725 -9.6917 -10.2298 12.7985 11.6418 -10.6422 -11.1803 -11.3865 5.3533 5.0677 5.6 7.2272 6.1742 7.422 8.2019 5.4299 4.4028 6.2374 6.972 7.4508 7.7962 7.8436 6.9681 -4.4522 8.7504 7.9704 -3.4495 -3.9818 7.6847 7.8909 -1.679 -5.1966 9.1168 9.8968 -5.6068 -2.296 3.1278 2.3479 -5.8244 5.5252 6.0575 -0.0648 -7.2184 -0.5245 -1.631 -1.0987 -1.1735 -0.6412 -4.2044 2.2193 -5.5588 -5.0264 -1.2688 1.1922 -7.4444 -6.2237 0.7233 1.5032 -5.0144 -7.3292 -6.6344 -8.827 -8.047 7.2723 4.5266 9.2517 8.9181 -2.1721 0.5736 6.9382 4.1926 -8.5862 -7.5354 2.349 5.3984 0.7347 -0.3161 -2.5061 0.2395 -3.193 -4.2438 11.8992 10.8484 -1.3004 -9.2302 -10.1019 12.6059 13.3878 12.9911 12.2484 11.5139 11.0351 -10.7701 -11.6418 -12.7985 8 8 6 6 5 8 8 5 8 8 6 8 6 5 6 8 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 20 20 32 35 40 44 44 45 47 47 49 51 52 56 58 62 66 68 68 70 71 73 73 78 79 81 82 83 83 84 85 87 88 90 91 94 95 51 54 16 15 18 47 54 17 51 62 19 66 24 23 22 70 72 78 79 72 27 81 82 84 85 87 88 90 91 86 86 89 89 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 2650 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 17 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 39 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC000000000000000000000000000001600000003060C180000000005801F400001E00100800000D2CE19E063FC6F3C99200A8033577740082802131222009D9A1BE6C988A76FEC2D1B394700866F611D8D8079DC9E08EA0000000000200004000000000040000000000000000 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)-2-[[2-[[(1S)-1-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-[[amino(dimethylamino)methylene]amino]butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]-2-[[(2S)-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)-1-[[2-[[(2S)-1-[[(2S)-5-[[amino(dimethylamino)methylidene]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]-1-oxo-3-phenylpropan-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-[[(2S)-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>)-1-[[2-[[(2<I>S</I>)-1-[[(2<I>S</I>)-5-[[amino(dimethylamino)methylidene]amino]-1-[[(2<I>S</I>)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-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>S</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)-1-[[2-[[(2S)-1-[[(2S)-5-[[amino(dimethylamino)methylidene]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]-1-oxo-3-phenylpropan-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-[[(2S)-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)-1-[[2-[[(2S)-1-[[(2S)-5-[[azanyl(dimethylamino)methylidene]amino]-1-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-3-phenyl-propan-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-[[(2S)-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)-2-[[2-[[(1S)-1-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]carbamoyl]-4-[[amino(dimethylamino)methylene]amino]butyl]carbamoyl]-3-methyl-butyl]amino]-2-keto-ethyl]amino]-1-benzyl-2-keto-ethyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]-3-keto-propyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]-2-[[(2S)-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)26-47(60(92)75-45(20-13-25-71-65(70)82(3)4)59(91)76-46(56(69)88)28-37-14-7-5-8-15-37)74-55(87)34-73-58(90)48(29-38-16-9-6-10-17-38)78-64(96)52(35-83)81-63(95)51(32-54(68)86)80-61(93)49(30-40-33-72-44-19-12-11-18-42(40)44)79-62(94)50(31-53(67)85)77-57(89)43(66)27-39-21-23-41(84)24-22-39/h5-12,14-19,21-24,33,36,43,45-52,72,83-84H,13,20,25-32,34-35,66H2,1-4H3,(H2,67,85)(H2,68,86)(H2,69,88)(H2,70,71)(H,73,90)(H,74,87)(H,75,92)(H,76,91)(H,77,89)(H,78,96)(H,79,94)(H,80,93)(H,81,95)/t43-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OCPWMJLUGMDFNB-NSWSVTGLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.3 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(CCCN=C(N)N(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)CNC(=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](CCCN=C(N)N(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)CNC(=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 2021.05.07 515 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