71060502 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 94 95 96 8 8 8 8 8 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 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 1 1 1 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 17 17 17 18 18 19 19 20 20 20 21 22 22 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 29 30 31 31 32 33 33 34 34 35 36 37 37 37 38 38 38 39 39 40 40 41 41 42 44 44 44 45 45 45 46 46 46 47 47 47 16 21 32 43 44 43 15 16 20 14 18 21 26 32 73 35 36 76 33 43 84 12 13 14 16 15 19 48 17 49 50 51 52 53 54 18 55 56 57 58 22 23 24 25 59 26 27 60 28 61 62 63 64 65 66 67 29 68 30 69 30 70 31 71 72 74 34 35 33 37 38 36 39 75 40 77 78 79 80 81 82 41 83 42 85 42 86 87 45 46 47 88 89 90 91 92 93 94 95 96 2 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 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 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 11 12 13 14 16 3 1 12 11 15 19 48 3 1 26 8 21 29 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 88 89 90 91 92 93 94 95 96 9.0572 7.2784 6.7784 4.7784 6.2784 10.3173 7.2784 5.2784 2.7486 4.7784 8.7784 9.3662 8.2784 8.2784 10.3173 9.3662 7.2784 6.7784 9.0572 11.1263 6.7784 8.079 9.7263 12.0398 11.0218 5.7784 7.77 9.4173 5.2784 8.4392 4.2784 5.7784 5.2784 3.6948 3.6948 2.7443 6.1445 4.4124 3.901 2 3.1567 2.2062 5.2784 5.2784 5.7784 4.4124 6.1445 9.8046 8.861 8.1708 8.1708 8.861 10.9339 10.4462 7.3861 6.6958 6.3035 6.3035 10.5599 7.6642 10.3328 12.292 12.6062 11.7877 10.4052 10.957 11.6384 5.1584 7.1636 9.8322 5.861 5.1708 4.6584 8.2476 3.8874 2.2483 5.8345 6.6814 6.4545 4.7224 3.8755 4.1024 4.4904 4.1584 1.4107 3.2846 1.7448 5.2415 6.0884 6.3154 4.1024 3.8755 4.7224 6.4545 6.6814 5.8345 0.739 -0.099 -0.9651 -4.4292 -3.5631 1.999 1.633 -0.099 1.133 -2.6971 2.499 3.308 3.3651 1.633 2.999 1.69 3.3651 2.499 4.2591 1.4112 0.767 4.467 5.0022 1.818 0.4167 0.767 5.4181 5.9533 1.633 6.1612 1.633 -0.9651 -1.8311 2.4377 0.8283 2.1271 -2.3311 -1.3311 3.4162 2.7949 4.0841 3.7734 -3.5631 -5.2952 -6.1612 -5.7952 -4.7952 3.7465 3.5771 3.9756 1.0224 1.421 2.9342 3.6055 3.9756 3.5771 2.8976 2.1005 1.1591 4.0063 4.8734 1.2516 2.0702 2.3844 0.4815 -0.1999 0.3519 0.767 5.547 6.4141 1.8451 2.2436 -0.099 6.7509 0.239 0.7668 -2.868 -2.6411 -1.7942 -0.7942 -1.0211 -1.868 3.6089 -2.6971 2.6023 4.6908 4.1875 -6.4712 -6.6982 -5.8512 -5.2583 -6.1052 -6.3321 -5.3321 -4.4852 -4.2583 8 8 3 3 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 9 9 11 12 19 19 22 23 26 27 28 31 31 34 34 36 39 40 41 35 36 13 19 22 23 27 28 8 30 30 34 35 36 39 40 41 42 42 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1160 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB800000000000000000000000000000162C000003C608000000000005801F400001E00100000000FECC19E043EC8F3C99400A80335775C0082802031022008D9A1B864990860FAC0D1B19C2008609600C8C8071C89C08F80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl N-[2-[[(1R)-1-(1H-indol-3-ylmethyl)-2-(2-isopropyl-1-oxo-4-phenyl-2,9-diazaspiro[4.5]decan-9-yl)-2-oxo-ethyl]amino]-1,1-dimethyl-2-oxo-ethyl]carbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-[[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(1-oxo-4-phenyl-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid tert-butyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>tert</I>-butyl <I>N</I>-[1-[[(2<I>R</I>)-3-(1<I>H</I>-indol-3-yl)-1-oxo-1-(1-oxo-4-phenyl-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl N-[1-[[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(1-oxo-4-phenyl-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl N-[1-[[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(1-oxidanylidene-4-phenyl-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)propan-2-yl]amino]-2-methyl-1-oxidanylidene-propan-2-yl]carbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[[(1R)-1-(1H-indol-3-ylmethyl)-2-(2-isopropyl-1-keto-4-phenyl-2,9-diazaspiro[4.5]decan-9-yl)-2-keto-ethyl]amino]-2-keto-1,1-dimethyl-ethyl]carbamic acid tert-butyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C37H49N5O5/c1-24(2)42-22-28(25-14-9-8-10-15-25)37(33(42)45)18-13-19-41(23-37)31(43)30(20-26-21-38-29-17-12-11-16-27(26)29)39-32(44)36(6,7)40-34(46)47-35(3,4)5/h8-12,14-17,21,24,28,30,38H,13,18-20,22-23H2,1-7H3,(H,39,44)(H,40,46)/t28?,30-,37?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KNAGTVOJLMPFRS-VZNYAMDLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 643.37336968 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C37H49N5O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 643.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N1CC(C2(C1=O)CCCN(C2)C(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N1CC(C2(C1=O)CCCN(C2)C(=O)[C@@H](CC3=CNC4=CC=CC=C43)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 124 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 643.37336968 47 3 1 2 0 0 0 0 1 -1