24949495 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 16 16 8 8 8 8 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 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 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 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 28 29 29 29 29 31 32 32 32 33 33 33 34 34 34 35 36 37 30 31 35 37 19 24 26 34 26 13 19 46 15 24 50 18 26 60 24 25 27 28 30 36 37 14 20 38 16 39 40 17 19 41 18 42 43 21 22 44 23 45 47 48 49 51 52 53 54 55 56 57 58 59 28 61 62 63 64 65 31 30 32 33 66 67 68 69 70 71 72 73 35 74 75 36 76 77 1 1 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 13 7 14 20 38 3 1 15 8 17 19 41 3 1 18 9 16 23 45 3 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 18.3408 2.5 12.1571 14.1786 5.1724 5.7076 10.9981 13.6434 6.8666 15.3376 17.8408 2.6691 10.255 9.3039 12.6923 8.5608 12.4844 7.6097 11.9492 10.4629 11.5333 13.2275 7.4018 14.3865 16.0807 5.9155 15.5455 17.0318 19.6008 18.6498 17.3408 20.344 19.8088 4.2213 3.4782 3.5827 2 10.8446 8.8153 9.595 12.8212 9.0493 8.2697 12.3555 7.02 10.8692 11.0693 10.5918 9.8564 13.7723 11.3417 10.9437 11.7249 12.8127 13.6883 13.6424 6.7953 7.2729 8.0082 6.9955 15.5921 16.3718 16.1519 15.6744 14.939 20.1905 16.9763 20.7589 20.8047 19.9291 19.2023 19.9377 20.4152 3.7327 4.5124 4.1196 1.3834 -0.5464 1.1755 0.561 -2.4246 1.0233 -0.624 -0.7262 -0.7773 0.6632 -1.1374 -2.0853 2.7847 -0.057 -0.3661 -1.0863 0.3031 -2.0644 -0.006 -0.4172 0.9211 -2.3735 -2.7336 -0.9841 -1.4464 -1.8065 0.3542 -0.1592 -1.4975 -1.8065 -1.4975 -0.5464 -1.1374 -2.7847 0.7143 1.3834 2.3779 2.0415 0.1345 -0.7478 -0.9135 -0.4798 0.6848 0.8505 -2.6709 -0.1975 -1.3326 0.7922 1.5276 1.05 -0.1708 -1.7838 -2.565 -2.9631 -3.1943 -3.1484 -2.2728 -0.8552 -1.5905 -1.113 1.2696 -2.1882 -2.354 -0.2881 0.4472 -0.0303 -1.9981 -0.0449 -1.5981 -0.7225 -0.6766 -2.9136 -3.3911 -2.6558 0.3326 0.1668 2.6879 2.1063 8 8 8 8 8 8 8 8 3 3 3 8 8 1 1 2 2 11 11 12 12 13 15 18 28 35 30 31 35 37 28 30 36 37 20 17 23 31 36 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 744 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB800600000000000000000000000000162C0000000000000000000000001E000001E04100000000D28E5D606AF8913C81408AC0115775C0080F0A0510A3840509DB86C0180441260A1281C00080A1602E020011000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 thiazol-5-ylmethyl N-[4-[[2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]-3-methyl-butanoyl]amino]-1-methyl-pentyl]carbamate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[5-[[3-methyl-2-[[[methyl-[(2-propan-2-yl-4-thiazolyl)methyl]amino]-oxomethyl]amino]-1-oxobutyl]amino]hexan-2-yl]carbamic acid 5-thiazolylmethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1,3-thiazol-5-ylmethyl <I>N</I>-[5-[[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]hexan-2-yl]carbamate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1,3-thiazol-5-ylmethyl N-[5-[[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]hexan-2-yl]carbamate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1,3-thiazol-5-ylmethyl N-[5-[[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]hexan-2-yl]carbamate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[4-[[2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]-3-methyl-butanoyl]amino]-1-methyl-pentyl]carbamic acid thiazol-5-ylmethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H40N6O4S2/c1-15(2)21(30-24(33)31(7)11-19-13-36-23(29-19)16(3)4)22(32)27-17(5)8-9-18(6)28-25(34)35-12-20-10-26-14-37-20/h10,13-18,21H,8-9,11-12H2,1-7H3,(H,27,32)(H,28,34)(H,30,33) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 TYLOVNGZCFIJOG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 552.25524613 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H40N6O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 552.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(C)CCC(C)NC(=O)OCC2=CN=CS2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(C)CCC(C)NC(=O)OCC2=CN=CS2 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 182 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 552.25524613 37 3 0 3 0 0 0 0 1 -1