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8.2816 7.6138 3.732 7.971 7.7546 5.2619 3.732 10.9065 11.9315 8.6388 11.7219 9.928 2.866 12.5871 11.2171 11.2637 8.5626 2.866 13.3314 8.3282 2 12.1957 2 12.5063 12.8635 13.4848 13.842 14.1527 8.6853 6.301 5.32 4.4947 3.8468 3.6729 4.0256 4.7434 5.7748 4.9684 4.3751 6.4427 6.3394 8.6957 7.424 7.5884 8.2013 7.4088 5.8819 9.4528 10.7139 12.1547 9.1857 9.0214 4.8709 11.1326 11.4688 12.2218 13.0471 2.866 11.1966 10.6033 12.181 13.2371 8.1973 9.0636 8.9279 2.866 7.7812 7.9456 1.4631 1.4631 12.0923 12.6709 13.6774 14.2561 9.1606 9.9598 7.5142 7.2928 15.3238 2.3962 3.728 1.6519 -1.5315 -2.2758 -3.835 1.4006 2.9343 0.4952 5.3116 0.1633 -1.5268 -1.1191 -2.7111 -3.4326 -5.1274 -4.5893 3.9121 4.4136 3.7457 2.8315 2.19 1.2395 4.3172 1.0332 0.0827 -0.0429 0.7014 -0.222 -0.9934 5.7167 -0.722 -1.222 -0.3748 -2.8139 -1.7378 -3.7917 -0.581 0.278 -4.2932 0.5757 -2.0696 5.1275 -1.722 -3.6254 -2.6883 -0.222 0.7819 -1.222 1.7325 0.0376 1.9387 0.2439 1.1944 -4.3831 3.521 4.9145 4.8292 4.2479 3.4366 2.6409 2.2248 0.6501 1.6529 1.1206 -0.0942 5.6768 -0.5044 -0.7014 -1.4814 6.1466 6.2313 -0.722 0.7526 -0.9641 -2.2355 -2.0298 -1.2498 -2.1161 -3.5991 -4.3577 -4.7942 -4.7089 0.898 1.1954 0.6631 -0.9912 -2.1747 4.6266 4.7622 5.6285 -2.342 -2.3963 -3.1762 0.088 -1.532 2.1939 -0.5517 2.528 -0.2176 -5.7167 -4.9995 -5.1786 -4.1278 1.9899 8 8 5 5 8 8 5 8 8 8 6 3 8 8 8 8 8 8 8 8 8 12 12 18 23 26 26 27 29 29 33 34 35 39 44 47 48 48 50 51 52 53 32 33 24 9 29 32 11 33 39 44 13 42 47 49 49 50 51 52 53 54 54 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1400 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FF800000000000000000000000000000162C5800030600000000000005801F400001E00100800000C2CC19E043FC6F3C99200A8033577740082802131222008D9A1BE6C980866F2C291B394700864D611C8D8079CCBE08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S)-2-[[(1S)-1-[[(1S)-2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]-5-oxo-pyrrolidine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[(2S)-2-(ethylcarbamoyl)-1-pyrrolidinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-oxo-2-pyrrolidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(2<I>S</I>)-1-[[(2<I>S</I>)-5-(diaminomethylideneamino)-1-[[(2<I>S</I>)-1-[(2<I>S</I>)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-3-(1<I>H</I>-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]-5-oxidanylidene-pyrrolidine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S)-2-[[(1S)-1-[[(1S)-2-[(2S)-2-(ethylcarbamoyl)pyrrolidino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]carbamoyl]-4-guanidino-butyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]-5-keto-pyrrolidine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C38H50N10O7/c1-2-41-36(54)31-10-6-18-48(31)37(55)30(20-23-21-43-26-8-4-3-7-25(23)26)47-33(51)27(9-5-17-42-38(39)40)45-35(53)29(19-22-11-13-24(49)14-12-22)46-34(52)28-15-16-32(50)44-28/h3-4,7-8,11-14,21,27-31,43,49H,2,5-6,9-10,15-20H2,1H3,(H,41,54)(H,44,50)(H,45,53)(H,46,52)(H,47,51)(H4,39,40,42)/t27-,28?,29-,30-,31-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RMMGGMHRZSJRCE-NVLPFLBZSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 758.38639397 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C38H50N10O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 758.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC(=O)C1CCCN1C(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C5CCC(=O)N5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)C5CCC(=O)N5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 266 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 758.38639397 55 5 4 1 0 0 0 0 1 -1