37817 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 83 84 85 86 87 8 8 8 8 8 8 7 7 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 1 1 1 1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 31 32 32 32 33 33 34 34 34 35 35 37 37 38 38 41 41 42 42 43 21 22 30 31 36 79 36 17 22 47 21 25 57 19 30 62 30 32 71 29 39 33 40 39 80 81 39 82 83 40 84 85 40 86 87 18 21 44 23 24 45 20 22 46 26 48 49 50 51 52 53 54 55 27 31 56 29 58 59 28 60 61 33 63 64 65 66 67 34 36 68 69 70 35 72 73 37 38 41 74 42 75 43 76 43 77 78 2 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 17 7 18 21 44 1 1 19 9 20 22 46 1 1 25 8 27 31 56 1 1 32 10 34 36 68 1 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 83 84 85 86 87 8.0622 4.5981 5.4641 8.9282 5.4641 4.5981 6.3301 7.1962 4.5981 3.732 8.9282 11.5263 10.6603 9.7942 13.2583 12.3923 6.3301 5.4641 5.4641 6.3301 7.1962 5.4641 5.4641 4.5981 8.0622 7.1962 8.9282 9.7942 8.0622 4.5981 8.0622 3.732 10.6603 2.866 2.866 4.5981 3.732 2 9.7942 12.3923 3.732 2 2.866 6.8671 5.4641 5.4641 6.8671 5.9316 6.7287 6.0841 5.4641 4.8441 4.2881 4.0611 4.9081 8.0622 6.6592 7.5947 6.7976 8.5297 9.3267 4.0611 10.1928 9.3957 7.6636 8.4607 7.5252 4.269 10.2617 11.0588 3.1951 2.654 2.2554 4.269 1.4631 4.269 1.4631 2.866 6.001 11.1972 10.6603 10.3312 9.2573 13.7953 13.2583 12.9292 11.8554 2.75 1.75 -1.75 6.25 -2.75 -4.25 1.75 4.25 -0.25 -1.75 0.25 4.75 0.25 -1.25 4.75 3.25 2.75 3.25 0.25 -0.25 3.25 1.25 4.25 2.75 4.75 0.25 4.25 4.75 -0.25 -1.25 5.75 -2.75 4.25 -3.25 -4.25 -3.25 -4.75 -4.75 -0.25 4.25 -5.75 -5.75 -6.25 2.44 2.63 -0.37 1.44 -0.7249 -0.7249 4.25 4.87 4.25 3.2869 2.44 2.2131 4.13 4.56 0.7249 0.7249 3.775 3.775 0.06 5.225 5.225 -0.7249 -0.7249 6.06 -2.44 3.775 3.775 -1.44 -2.6674 -3.3577 -4.44 -4.44 -6.06 -6.06 -6.87 -3.06 -0.06 0.87 -1.56 -1.56 4.44 5.37 2.94 2.94 5 6 6 6 8 8 8 8 8 8 17 19 25 32 35 35 37 38 41 42 7 9 8 10 37 38 41 42 43 43 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 975 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 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 19 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BF800000000000000000000000000000000000000300000000000000000010000001E00100800000D28E19806330882C00200A80229D2BC000200012000000888818800888A60328091319460002C960298880798C9A08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-1-formyl-4-guanidino-butyl]carbamoyl]-2-methyl-propyl]carbamoyl]-4-guanidino-butyl]carbamoylamino]-3-phenyl-propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-oxomethyl]amino]-3-phenylpropanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-[[(2<I>S</I>)-5-(diaminomethylideneamino)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamoylamino]-3-phenyl-propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-1-formyl-4-guanidino-butyl]carbamoyl]-2-methyl-propyl]carbamoyl]-4-guanidino-butyl]carbamoylamino]-3-phenyl-propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H44N10O6/c1-16(2)21(23(40)34-18(15-38)10-6-12-32-25(28)29)37-22(39)19(11-7-13-33-26(30)31)35-27(43)36-20(24(41)42)14-17-8-4-3-5-9-17/h3-5,8-9,15-16,18-21H,6-7,10-14H2,1-2H3,(H,34,40)(H,37,39)(H,41,42)(H4,28,29,32)(H4,30,31,33)(H2,35,36,43)/t18-,19-,20-,21-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SDNYTAYICBFYFH-TUFLPTIASA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 604.34452916 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H44N10O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 604.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C(C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C(CCCN=C(N)N)NC(=O)NC(CC1=CC=CC=C1)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 283 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 604.34452916 43 4 4 0 0 0 0 0 1 -1