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17.9817 19.6281 17.6711 19.3174 18.3389 9.5786 11.1843 11.7776 11.667 7.6784 8.7286 8.5642 6.9669 7.1313 8.3463 9.2679 12.5808 13.0596 12.325 11.268 10.3925 10.3451 8.3714 8.2071 16.849 15.2433 14.65 5.4388 6.4173 6.6098 6.7741 4.9561 5.5493 16.6099 16.7176 9.6848 9.8492 18.9706 15.2785 11.6708 16.1568 15.1458 13.689 17.1949 17.7881 11.5063 10.9667 11.5599 13.1409 19.5556 20.1489 12.4279 14.3569 13.1409 17.6392 14.7392 14.5748 11.738 18.189 11.738 3.4818 4.0604 19.8178 19.6535 4.4749 5.4957 10.071 9.4924 1.8966 2.4752 1.3933 17.4319 17.2105 13.7171 18.6561 18.8776 8.4858 7.9072 21.0168 21.2383 7.4039 17.5677 20.2348 6.6961 7.7168 5.4069 5.6284 17.0644 19.7315 18.4423 6.9452 5.376 3.7618 -2.9369 -3.6812 7.4027 0.2465 0.704 -1.3227 1.5289 -6.8646 0.4527 -3.475 -12.5678 5.7885 4.2999 7.0709 -4.838 -2.3988 -6.8599 1.8608 0.3722 -0.9102 -6.3266 10.8729 8.5595 -8.2276 -0.0854 -4.0131 12.5678 11.411 5.2504 5.4566 6.4071 6.5328 7.4833 5.9947 8.2276 6.3266 6.6134 7.1514 9.1781 -4.0937 -4.2999 6.8646 -5.2504 3.5556 9.9224 -5.5551 5.9141 -3.1431 -1.4483 2.6051 -6.5551 -5.376 0.1659 -6.0551 -4.6317 -0.1659 -1.2421 7.609 -0.704 5.7079 -0.7846 0.9102 -5.0551 -5.1698 -0.3722 -7.0551 0.7846 -5.5551 -0.9908 -8.0214 -6.5551 -7.0709 6.4522 4.7574 -0.2916 -8.7657 -4.2193 11.6172 -1.9413 -0.2465 6.246 4.5512 -9.7162 5.2955 -2.1476 -0.4527 -1.4032 -9.9224 -10.4605 -10.8729 -11.411 -11.6172 5.1225 4.837 5.3693 6.9965 5.9435 7.1913 7.9712 8.5196 7.7397 5.1992 4.172 6.0067 6.7412 7.22 7.5655 7.6129 6.7374 8.8861 9.666 -3.9658 -3.6802 -4.2125 7.454 7.6602 10.2144 9.4345 5.2945 5.8268 -1.9098 -5.4273 2.8971 2.1172 -5.8375 -2.5267 -0.2955 -6.0551 -7.4492 -0.7553 -1.8618 -1.3294 1.9886 -1.4042 -0.8719 -4.4351 -5.7895 -5.2572 0.9615 -1.4996 -7.6751 -6.4544 0.4926 1.2725 -5.2451 -7.5599 -6.8651 7.0415 4.2959 -9.0577 -8.2778 9.0209 8.6873 -2.4028 0.3428 6.7075 3.9618 5.1676 -8.8169 -7.7661 2.1182 0.504 -0.5468 -2.7369 0.0087 -3.4238 -4.4746 -1.5311 -9.461 -10.3327 13.0292 12.6956 11.8725 10.8217 -11.0008 -11.8725 -13.0292 8 8 6 6 5 5 8 8 8 8 6 8 6 5 6 8 8 8 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 20 20 32 35 43 45 46 46 49 49 52 54 55 56 59 63 63 66 69 71 72 72 73 76 77 82 83 84 85 86 86 88 89 91 92 93 94 54 57 16 15 18 17 49 57 54 66 19 69 24 22 23 76 77 71 74 74 82 83 27 84 85 88 89 87 87 91 92 90 90 93 94 95 95 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2610 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 18 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 00000371F07FFC000000000000000000000000000001600000003060C180000000005801F400001E00100800000D2CE19E063FC6F2C99200A8033577740082802131222008D9A1BE6C980A76FEC2D1B394700866F611D8D8079DC9E08EA0000000000200004000000000040000000000000000 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]-5-guanidino-pentyl]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)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-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>)-1-[[(2<I>S</I>)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-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)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-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)-1-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-6-[bis(azanyl)methylideneamino]-1-oxidanylidene-hexan-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]-5-guanidino-pentyl]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/C64H85N17O14/c1-35(2)25-46(59(91)75-44(19-11-12-24-71-64(69)70)58(90)76-45(55(68)87)27-36-13-5-3-6-14-36)74-54(86)33-73-57(89)47(28-37-15-7-4-8-16-37)78-63(95)51(34-82)81-62(94)50(31-53(67)85)80-60(92)48(29-39-32-72-43-18-10-9-17-41(39)43)79-61(93)49(30-52(66)84)77-56(88)42(65)26-38-20-22-40(83)23-21-38/h3-10,13-18,20-23,32,35,42,44-51,72,82-83H,11-12,19,24-31,33-34,65H2,1-2H3,(H2,66,84)(H2,67,85)(H2,68,87)(H,73,89)(H,74,86)(H,75,91)(H,76,90)(H,77,88)(H,78,95)(H,79,93)(H,80,92)(H,81,94)(H4,69,70,71)/t42-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AJQWFQOBWMTQBA-IPHVNIDGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1315.64619045 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C64H85N17O14 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1316.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(C(=O)NC(CCCCN=C(N)N)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](CCCCN=C(N)N)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 2021.05.07 538 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1315.64619045 95 9 9 0 0 0 0 0 1 -1