46861526 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 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 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 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 12 12 12 13 13 13 15 15 16 16 16 17 17 17 18 18 18 19 19 20 21 21 22 22 23 24 24 25 25 26 26 27 28 28 29 29 31 32 32 33 33 33 33 34 34 35 35 36 36 37 38 38 38 39 39 39 23 27 14 20 35 40 40 13 19 20 12 14 42 9 21 26 11 30 40 63 31 16 17 18 14 15 41 22 23 43 44 45 46 47 48 49 50 51 24 25 21 52 53 27 54 55 28 56 29 57 31 32 58 30 59 30 60 34 36 61 35 38 39 62 37 66 64 65 37 67 68 69 70 71 72 73 74 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 13 6 14 15 41 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 5.9237 4.3211 6.6353 11.8385 10.5493 6.2781 3.9639 4.6783 5.2619 10.1921 4.6783 2.9854 5.6103 4.6318 5.9209 2.0069 2.7792 3.1916 7.2566 5.9674 4.9889 6.8725 5.3345 7.5673 7.9244 3.732 6.8742 8.5458 8.903 9.2136 3.732 2.866 13.4848 2.866 12.5063 2 2 14.1527 13.7955 10.86 6.2169 4.1565 1.879 1.4002 2.1348 3.3859 2.6513 2.1725 2.585 3.3195 3.7983 4.9684 4.3751 7.3735 4.7145 7.1532 7.7318 7.3765 8.7384 9.317 2.866 14.0915 10.3847 11.98 12.7376 2.866 1.4631 1.4631 13.6912 14.5667 14.6141 14.3848 13.9881 13.2062 3.6124 -0.1129 -1.3953 0.5864 -0.5704 0.2996 1.582 -1.8077 -2.6124 1.1244 -3.4172 1.3757 1.0439 0.8377 1.9944 1.1695 2.3542 0.3972 0.5058 -0.651 -0.8572 2.3018 2.8044 1.4563 -0.2385 -2.1124 3.3018 1.6625 -0.0323 0.9182 -3.1124 -1.6124 0.0483 -3.6124 -0.1579 -2.1124 -3.1124 -0.696 0.9988 0.3801 1.1717 2.1713 1.7762 1.0417 0.5628 2.4821 2.9609 2.2264 0.2694 -0.2094 0.5251 -0.2375 -0.7698 1.9365 2.8055 1.9178 -0.8278 3.6653 2.2518 -0.4938 -0.9924 0.1761 1.7138 -0.4856 -0.7332 -4.2324 -1.8024 -3.4224 -1.1101 -1.1575 -0.282 0.8062 1.5881 1.1914 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 9 11 13 15 15 19 19 22 24 25 26 26 28 29 31 32 34 36 23 27 9 26 11 31 14 22 23 24 25 27 28 29 31 32 30 30 34 36 37 37 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 875 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB80040000000000000000000000000016240000030600000000000005801FC00001E04180000000DA8E5DE06B2C9B3C80408AE0325725C00830484219A1058D839B874990860B2E095B19C2008609600E8C8071800000A00008000000000200001000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 isobutyl N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-(3-thienyl)ethyl]amino]phenyl]carbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[[2-(1-benzotriazolyl)-1-oxoethyl]-[2-(tert-butylamino)-2-oxo-1-(3-thiophenyl)ethyl]amino]phenyl]carbamic acid 2-methylpropyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methylpropyl <I>N</I>-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(<I>tert</I>-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]carbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methylpropyl N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]carbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methylpropyl N-[4-[2-(benzotriazol-1-yl)ethanoyl-[2-(tert-butylamino)-2-oxidanylidene-1-thiophen-3-yl-ethyl]amino]phenyl]carbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-keto-1-(3-thienyl)ethyl]amino]phenyl]carbamic acid isobutyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H34N6O4S/c1-19(2)17-39-28(38)30-21-10-12-22(13-11-21)35(25(36)16-34-24-9-7-6-8-23(24)32-33-34)26(20-14-15-40-18-20)27(37)31-29(3,4)5/h6-15,18-19,26H,16-17H2,1-5H3,(H,30,38)(H,31,37) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SHCNGYWDKRQJSZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 562.23622476 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H34N6O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 562.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)COC(=O)NC1=CC=C(C=C1)N(C(C2=CSC=C2)C(=O)NC(C)(C)C)C(=O)CN3C4=CC=CC=C4N=N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)COC(=O)NC1=CC=C(C=C1)N(C(C2=CSC=C2)C(=O)NC(C)(C)C)C(=O)CN3C4=CC=CC=C4N=N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 147 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 562.23622476 40 1 0 1 0 0 0 0 1 -1