176873 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 30 30 32 32 33 33 33 34 34 34 36 36 37 37 38 38 39 39 41 19 21 28 31 35 40 78 40 16 21 26 19 20 53 18 31 61 28 34 67 29 35 72 32 42 42 79 80 42 81 82 17 19 43 22 23 44 21 25 45 24 28 46 47 48 49 50 51 52 27 54 55 30 56 57 58 59 60 32 62 63 31 33 64 36 37 65 66 40 68 69 35 70 71 38 73 39 74 41 75 41 76 77 2 2 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 16 8 17 19 43 1 1 18 10 21 25 45 1 1 20 9 24 28 46 1 1 29 12 33 31 64 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 7.2249 11.1401 6.8065 13.1414 10.4631 13.5699 11.8379 9.7552 7.468 12.0424 8.3417 11.1688 4.1989 2.6166 2.7976 8.7771 8.3703 11.5424 7.968 7.3635 10.7334 7.3758 8.9581 6.369 12.2855 9.7552 5.7812 7.6725 11.8379 13.2366 12.1469 4.7867 12.7039 9.2552 10.2552 13.4445 13.9797 14.3956 14.9308 12.7039 15.1387 3.2044 9.0585 8.1182 12.1547 6.9251 7.311 6.7592 7.4406 8.4565 9.3226 9.4597 6.8784 6.5399 5.8118 11.797 12.5766 9.1352 9.7552 10.3752 12.632 5.6103 6.3385 11.9349 4.9576 4.2294 7.9772 12.916 13.3145 9.4875 9.3841 11.5332 12.9837 13.8508 14.5245 15.3915 15.7284 13.5699 2 2.8688 2.181 3.1621 -2.2298 -3.062 1.751 0.4044 3.379 3.251 3.251 -2.3563 -0.6946 -0.6946 1.9941 1.9941 -1.1091 -1.8136 -0.091 -2.1484 -3.062 -1.5606 -1.5606 0.2999 -2.1484 -3.1665 -3.871 0.4044 -2.2298 -3.3563 -0.4046 1.251 1.251 -1.9207 0.2999 -0.3 1.751 2.4009 2.4009 -0.9426 -2.5899 -0.6336 -2.2809 2.751 -1.3027 -1.0045 -2.7008 -3.6284 -1.4636 -0.1385 -2.5499 -3.2313 -3.7831 -4.2354 -4.3726 -3.5066 -0.8862 1.0004 0.6762 -2.6115 -2.7772 -3.3563 -3.9763 -3.3563 -0.8862 -1.0006 -0.6764 1.8633 0.2959 -0.0283 2.4957 1.1684 1.8586 2.9757 1.7944 2.4957 -0.5277 -3.1963 -0.0271 -2.6957 -1.1111 3.871 -1.7487 -2.3799 -0.0262 0.4106 5 6 5 5 8 8 8 8 8 8 16 18 20 29 30 30 36 37 38 39 17 25 24 33 36 37 38 39 41 41 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1020 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BF800000000000000000000000000000000000000300000000000000000010000001E00100800000D28C19804330883C00200A80221D23C0002000120000008888188008808603A8091319460002696008888073F89808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(2S,5R,8S,11S)-5-benzyl-11-(3-guanidinopropyl)-8-isopropyl-7-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-5-(phenylmethyl)-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(2<I>S</I>,5<I>R</I>,8<I>S</I>,11<I>S</I>)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(2S,5R,8S,11S)-11-[3-[bis(azanyl)methylideneamino]propyl]-7-methyl-3,6,9,12,15-pentakis(oxidanylidene)-5-(phenylmethyl)-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(2S,5R,8S,11S)-5-benzyl-11-(3-guanidinopropyl)-8-isopropyl-3,6,9,12,15-pentaketo-7-methyl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18-,19+,22-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AMLYAMJWYAIXIA-VWNVYAMZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 588.30199564 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H40N8O7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 588.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1C)CC2=CC=CC=C2)CC(=O)O)CCCN=C(N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N1C)CC2=CC=CC=C2)CC(=O)O)CCCN=C(N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 238 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 588.30199564 42 4 4 0 0 0 0 0 1 -1