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86 47 88 47 89 48 90 91 92 2 2 1 1 1 1 1 1 2 2 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 2 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 39 11 41 40 84 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 83 84 85 86 87 88 89 90 91 92 93 5.3602 8.8061 5.1377 5.9837 8.8061 10.5343 11.3984 14.8586 13.9868 5.3602 9.6625 12.2587 3.9514 4.3853 4.3853 3.0504 3.0504 2.9757 2.9757 6.142 6.142 2.0747 2.0747 5.5827 7.036 7.036 7.942 2 2 7.942 4.8497 6.5383 5.0722 6.7608 6.0278 8.8023 9.6741 9.6664 10.5266 10.5228 11.3946 9.6548 11.3869 9.651 11.383 13.1266 10.5151 13.9907 4.3853 3.7808 3.7808 4.3853 2.4335 2.8825 2.8825 2.4335 3.5926 3.1436 3.1436 3.5926 1.4578 1.9068 1.9068 1.4578 7.0288 7.0288 2.6183 1.9537 1.3817 1.3817 1.9537 2.6183 4.2572 6.9928 4.6177 7.3533 6.1657 8.588 8.1921 9.982 10.2122 9.3662 9.1244 9.9885 9.1191 11.925 12.2563 9.1128 11.9187 12.7299 13.527 10.5127 15.3944 -0.3678 -2.5154 0.6072 0.4141 -0.4671 0.5396 1.0429 2.0562 3.5529 -2.6147 2.0362 2.5462 -1.4912 -0.5903 -2.3922 -1.0574 -1.9251 -0.0602 -2.9223 -0.9913 -1.9912 0.3737 -3.3562 -3.5897 -0.4566 -2.5259 -0.9704 1.3709 -4.3534 -2.0121 -4.2698 -3.8844 -5.2448 -4.8594 -5.5395 0.5329 -2.0188 1.0362 2.5396 3.5395 2.0429 4.0362 4.0429 5.0362 5.0429 2.0496 5.5395 2.5529 0.0297 -0.4523 -2.5302 -3.0122 -0.9956 -1.6542 -1.3283 -1.9869 -0.1219 0.5367 -3.5192 -2.8606 0.4354 -0.2231 -2.7594 -3.418 0.1634 -3.1459 1.4172 1.9892 1.3246 -4.3071 -4.9717 -4.3998 -4.0871 -3.4627 -5.6665 -5.0421 -6.144 1.1147 0.4229 -2.5569 -1.7108 -1.4806 2.3441 2.8475 3.7241 3.735 3.1662 5.3441 5.3549 1.5731 1.5762 6.1595 2.3683 8 8 8 8 8 8 8 8 8 8 8 8 6 8 8 8 8 8 8 20 20 21 24 24 25 26 27 31 32 33 34 39 40 40 42 43 44 45 21 25 26 31 32 27 30 30 33 34 35 35 11 42 43 44 45 47 47 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1140 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07F38006000000000000000000000000000000000003060C0000580000000015000001E04100800000E2CE5D806B2CF83C0060A880225D25872C20800212A1008889FCE6C880E6672E4B5BF97382CE4D611F8E807B8C8808F00480004200021000090000840004200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenyl-acetyl]amino]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[(2R)-2-[[2-[[3,3-dibutyl-7-(methylthio)-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl]oxy]-1-oxoethyl]amino]-1-oxo-2-phenylethyl]amino]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[(2<I>R</I>)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1&lambda;<SUP>6</SUP>,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[(2R)-2-[2-[[3,3-dibutyl-7-methylsulfanyl-1,1-bis(oxidanylidene)-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl]oxy]ethanoylamino]-2-phenyl-ethanoyl]amino]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[(2R)-2-[[2-[[3,3-dibutyl-1,1-diketo-7-(methylthio)-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl]oxy]acetyl]amino]-2-phenyl-acetyl]amino]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C36H45N3O7S2/c1-4-6-18-36(19-7-5-2)24-39(27-16-12-9-13-17-27)28-20-30(47-3)29(21-31(28)48(44,45)25-36)46-23-32(40)38-34(26-14-10-8-11-15-26)35(43)37-22-33(41)42/h8-17,20-21,34H,4-7,18-19,22-25H2,1-3H3,(H,37,43)(H,38,40)(H,41,42)/t34-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XFLQIRAKKLNXRQ-UUWRZZSWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 7.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 695.26989313 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C36H45N3O7S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 695.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC1(CN(C2=CC(=C(C=C2S(=O)(=O)C1)OCC(=O)NC(C3=CC=CC=C3)C(=O)NCC(=O)O)SC)C4=CC=CC=C4)CCCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC1(CN(C2=CC(=C(C=C2S(=O)(=O)C1)OCC(=O)N[C@H](C3=CC=CC=C3)C(=O)NCC(=O)O)SC)C4=CC=CC=C4)CCCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 176 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 695.26989313 48 1 1 0 0 0 0 0 1 -1