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226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 7.6534 19.2709 20.9638 5.7429 4.6714 24.2099 16.0247 8.725 9.3928 11.0857 25.9028 14.3318 4.9355 26.5707 6.0071 17.9817 7.0321 20.6066 22.9208 7.0786 8.1036 25.5456 5.9605 10.7285 15.6675 13.0427 6.1466 27.8598 3.3822 20.0318 25.1419 10.9461 30.0812 10.1537 6.5819 15.621 27.9063 7.2962 6.3177 17.6245 17.3139 6.3642 19.6281 22.2529 7.3893 5.3857 19.3174 24.5671 7.6069 22.5636 8.3678 24.2565 7.4358 6.6749 18.6031 18.9602 4.7179 19.9853 23.5121 21.2744 6.7214 7.9641 9.75 5.6499 23.5421 8.6784 6.4573 23.8993 16.9567 16.3354 7.7464 9.4393 3.7394 12.3748 19.6746 9.0821 6.1466 23.8528 8.5854 9.6569 10.1072 12.6855 18.9137 5.2927 27.192 23.7184 22.5616 11.3963 26.2135 5.2004 13.664 27.5026 9.7965 3.0715 14.689 20.3424 24.8313 4.3142 9.9676 6.7302 5.2004 14.0212 13.9747 28.4811 10.4643 5.6034 4.3344 28.8863 3.6464 4.3344 14.9532 29.2182 29.8804 3.4684 3.4684 27.5492 28.4827 3.957 2.6678 30.471 28.217 29.0733 30.0674 3.2892 2 2.3107 7.1036 5.711 17.0179 17.9206 6.9709 19.8207 22.8596 7.8033 4.8594 5.617 18.7705 18.9349 24.7597 7.5863 6.9931 22.543 21.9498 5.4004 8.3883 8.9816 24.4877 23.7371 8.0425 18.6236 19.2169 17.7891 7.6388 5.2442 4.4866 20.7992 20.5322 20.3678 23.3843 9.9426 7.5026 8.3781 8.4255 22.7282 23.5627 24.1559 8.6579 8.0646 6.4367 5.8435 6.4719 17.4182 16.5426 16.4952 8.8924 9.0568 3.213 3.9706 7.911 12.1822 19.1277 19.292 25.7382 23.8322 23.2389 8.7132 9.1921 8.4575 9.6775 10.2708 10.6541 10.4897 6.5672 12.6649 12.0717 10.9211 19.503 19.1063 18.3244 5.1001 26.9994 23.1117 23.8463 24.325 22.7542 21.9723 22.3691 15.8601 13.6846 14.2778 27.4821 26.8888 9.2496 9.4139 2.5246 2.689 14.1627 14.9203 20.8894 20.725 12.8501 24.8518 25.4451 3.7878 4.5454 7.3502 9.947 9.3538 13.9541 13.3608 6.3392 28.4665 11.0113 10.8469 4.3344 4.3344 15.4795 14.7219 29.1512 2.9681 3.9889 20.4458 19.4251 25.7486 24.7279 2.9314 11.1387 11.3602 30.6463 2.9314 27.8663 4.5637 2.4752 10.5677 9.547 31.0874 6.7745 6.9959 28.7639 28.5996 16.2277 15.4284 28.8231 30.4336 3.4818 1.3933 1.8966 28.3204 27.2997 5.1943 -3.8629 -7.0464 2.1366 7.221 -5.4772 -5.4321 0.1099 -0.6344 -3.8178 -8.6606 -2.2487 10.8169 -9.4049 5.7324 -5.0197 3.2933 -5.3515 -6.6339 0.648 -1.7912 -6.9658 8.3778 -2.123 -3.7373 -3.4054 -3.8131 -8.2482 6.0643 -9.8979 -2.6256 4.1182 -6.5209 -6.6694 10.2788 -1.0919 -10.8935 6.8892 6.6829 -3.3248 -4.2754 4.0376 -5.5578 -5.8896 1.5985 3.8314 -6.5083 -7.172 7.8397 -4.9391 1.8047 -8.1225 -1.0469 4.9881 -3.1186 -4.8134 4.5757 -7.2526 -8.7903 -6.0958 2.3428 6.1449 -2.3292 7.4272 -4.7329 2.7552 -1.2531 -6.4277 -2.5805 -4.4816 -0.0963 -3.2798 4.3695 -2.6611 -8.2031 -1.585 -2.2036 -3.7824 8.0459 2.9614 -4.0241 -1.7106 -2.1681 9.1221 -7.5039 -9.7689 -8.4797 -2.8673 -7.7101 -2.5083 -1.5044 -6.5533 -4.9746 5.1138 -3.9435 -8.9474 -3.5761 8.9158 3.912 -3.0083 -3.5083 -3.1992 -0.5539 -6.3471 -5.7189 10.0726 -2.0083 -5.4393 9.6602 -4.0083 -0.3476 -7.0142 -5.5473 -2.5083 -3.5083 -9.1987 -4.5244 10.6107 9.4539 -4.7403 -9.943 -3.7174 -3.8254 11.355 10.1982 11.1488 6.2998 6.5551 -3.4527 -4.1475 4.1655 -4.9684 -5.7618 1.137 3.5037 3.2561 -6.2162 -6.9962 -6.5827 8.4593 7.927 -4.3194 -4.8517 5.6046 1.185 1.7174 -8.6978 -7.7839 -0.919 -3.7383 -3.206 -5.609 3.4212 4.9033 5.1509 -4.7622 -7.5446 -6.7647 -8.1836 -1.7399 5.7308 5.6834 6.5589 -7.2232 -5.3525 -4.8202 3.3749 2.8426 -0.6334 -1.1657 0.5201 -2.1665 -2.1191 -2.9946 -2.9878 -3.7677 4.0418 3.7942 -2.3805 -3.2504 -7.9111 -8.691 -6.3764 -3.1627 -3.695 7.4392 8.1738 8.6526 2.3418 2.8741 -4.3161 -3.5362 8.5056 -1.0909 -1.6232 -1.5337 -2.3607 -1.5788 -1.9755 8.5327 -8.0932 -9.8967 -10.3755 -9.641 -7.8904 -8.2871 -9.069 -3.148 -2.124 -1.5917 -5.9337 -6.466 -4.6826 -5.4625 5.4058 4.6259 -4.2711 -4.5188 -9.2394 -8.4595 -3.9947 -4.1958 -3.6635 8.5882 8.3406 -3.0083 4.5316 3.9993 0.0658 -0.4665 -4.4024 -8.1203 -6.0109 -5.231 -1.3883 -4.6283 -0.02 0.2276 -7.6306 6.5258 6.1921 -10.3594 -10.0258 -2.4978 -2.1641 -2.1983 4.7075 3.6567 -6.776 -3.8183 -4.4574 10.7385 8.8646 -7.1309 -6.7973 -4.8073 10.8681 9.8173 -10.235 -9.4551 -0.9641 -1.6813 -3.1501 -3.325 11.9443 10.0704 11.6102 -11.355 -11.0214 8 8 8 8 6 6 5 6 5 5 6 6 5 5 5 6 8 8 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 27 27 33 33 38 39 40 41 42 43 44 45 48 53 63 74 77 77 84 85 90 90 101 104 104 107 108 108 109 109 110 113 114 117 118 119 120 122 124 125 100 101 112 113 62 15 69 16 17 18 19 20 22 21 24 26 90 100 23 28 101 107 110 108 112 114 113 117 118 119 115 120 115 122 124 125 123 123 126 126 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3360 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 21 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 23 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 63 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC00000000000000000000000000000162C000003060C000000000005801FE00001E00100000000D28C19E043EC0F2C99000A8033577540082802031022008D9A1B864980860F2C091B1942008609600C8C8071889C08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-6-amino-2-[[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]acetyl]amino]-N-[(1S)-5-amino-1-[[(1S)-2-[[(1S)-5-amino-1-[[(1S)-5-amino-1-[[(1S,2S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]pentyl]carbamoyl]pentyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]pentyl]hexanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-2-[[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-amino-1-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxohexyl]amino]-1-oxohexyl]amino]-3-methyl-1-oxopentyl]amino]-1-oxoethyl]amino]hexanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-6-amino-2-[[2-[[(2<I>S</I>,3<I>S</I>)-2-[[(2<I>S</I>)-6-amino-2-[[(2<I>S</I>)-6-amino-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[(2-aminoacetyl)amino]-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-<I>N</I>-[(2<I>S</I>)-6-amino-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-6-amino-1-[[(2<I>S</I>)-6-amino-1-[[(2<I>S</I>,3<I>S</I>)-1-[[(2<I>S</I>)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1<I>H</I>-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]hexanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-6-amino-2-[[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]hexanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-6-azanyl-N-[(2S)-6-azanyl-1-[[(2S)-1-[[(2S)-6-azanyl-1-[[(2S)-6-azanyl-1-[[(2S,3S)-1-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]-2-[2-[[(2S,3S)-2-[[(2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-(2-azanylethanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]ethanoylamino]hexanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-6-amino-N-[(1S)-5-amino-1-[[(1S)-2-[[(1S)-5-amino-1-[[(1S)-5-amino-1-[[(1S,2S)-1-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]pentyl]carbamoyl]pentyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]carbamoyl]pentyl]-2-[[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-(glycylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]acetyl]amino]hexanamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C89H143N23O14/c1-7-55(5)76(111-83(120)68(38-20-26-44-94)104-80(117)65(35-17-23-41-91)106-85(122)71(46-54(3)4)109-86(123)72(102-74(113)50-96)48-58-51-98-62-32-14-12-30-60(58)62)88(125)100-53-75(114)101-64(34-16-22-40-90)79(116)103-67(37-19-25-43-93)82(119)110-73(49-59-52-99-63-33-15-13-31-61(59)63)87(124)107-66(36-18-24-42-92)81(118)105-69(39-21-27-45-95)84(121)112-77(56(6)8-2)89(126)108-70(78(97)115)47-57-28-10-9-11-29-57/h9-15,28-33,51-52,54-56,64-73,76-77,98-99H,7-8,16-27,34-50,53,90-96H2,1-6H3,(H2,97,115)(H,100,125)(H,101,114)(H,102,113)(H,103,116)(H,104,117)(H,105,118)(H,106,122)(H,107,124)(H,108,126)(H,109,123)(H,110,119)(H,111,120)(H,112,121)/t55-,56-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,76-,77-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KISBVABSBLGBCP-FSEAFIORSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1758.11848633 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C89H143N23O14 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1759.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C(C)CC)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)CN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)CN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 635 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1758.11848633 126 14 14 0 0 0 0 0 1 -1