70523659 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 53 16 8 8 8 8 8 8 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 2 2 3 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 19 20 20 20 21 21 21 22 22 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32 32 33 33 34 34 35 34 11 12 15 18 21 18 19 23 34 23 11 13 15 14 19 45 14 36 13 16 17 18 37 15 38 39 40 41 42 43 44 20 22 23 46 24 47 48 25 26 27 28 29 49 30 50 32 51 33 52 31 53 31 54 55 35 56 35 57 58 59 60 1 1 1 2 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 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 11 2 9 14 36 1 1 13 9 18 12 37 2 1 14 10 11 15 38 3 1 20 19 22 23 46 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 4.0097 9.2365 6.5715 8.8764 10.5236 5.3442 4.4545 6.1266 8.2854 6.5715 8.2854 9.8242 9.2365 7.2771 7.2771 10.6333 10.6333 9.5455 5.605 4.8994 9.1854 3.9329 5.1602 8.5162 3.2273 3.6721 8.8252 7.5381 2.2608 2.7056 2 8.1561 6.869 4.7153 7.178 8.1542 8.7981 6.7041 10.9977 11.1349 10.2688 10.2688 11.1349 10.9977 6.7332 4.7377 9.5671 9.7328 3.389 4.1096 9.4317 7.3465 1.8233 2.544 1.4008 8.3477 6.2625 5.2767 5.072 6.7631 5.452 1.2487 -0.7731 -2.0636 -1.5283 0.4301 3.778 3.3263 -0.0604 1.6524 0.9396 0.4396 -0.3694 0.9438 -0.0645 1.0274 -0.1481 -1.3204 1.3955 2.1041 -3.0146 1.8472 3.0695 -3.7578 2.5558 0.8818 -4.7088 -3.5499 2.299 0.625 1.3336 -5.452 -4.293 4.7434 -5.2441 1.7794 -0.8078 0.7071 0.5258 1.3919 1.529 -0.6497 -0.5126 0.3535 2.2509 1.5055 -3.5032 -2.7236 3.1543 0.4425 -4.8377 -2.9602 2.7383 0.0265 1.1743 -6.0416 -4.1641 4.4802 5.2506 -5.7048 6 6 3 3 8 8 8 8 8 8 8 8 8 8 8 8 11 13 14 20 22 22 24 24 25 26 27 28 29 30 32 33 36 18 10 23 25 26 27 28 29 30 32 33 31 31 35 35 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 827 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 1 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 00000371E07B3800400200000000000000000000580160000000306000000580000000014000001E04300000000D28E5D806B20883C00408880221D218000200006000100888818808880A663EA8B53997300026F601B8A80798C8E08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl (2S,5R)-6-[[3-(iodomethoxy)-3-oxo-2-phenyl-propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,5R)-6-[[3-(iodomethoxy)-1,3-dioxo-2-phenylpropyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (phenylmethyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl (2<I>S</I>,5<I>R</I>)-6-[[3-(iodomethoxy)-3-oxo-2-phenylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl (2S,5R)-6-[[3-(iodomethoxy)-3-oxo-2-phenylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (phenylmethyl) (2S,5R)-6-[[3-(iodanylmethoxy)-3-oxidanylidene-2-phenyl-propanoyl]amino]-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,5R)-6-[[3-(iodomethoxy)-3-keto-2-phenyl-propanoyl]amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid benzyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H25IN2O6S/c1-25(2)19(24(32)33-13-15-9-5-3-6-10-15)28-21(30)18(22(28)35-25)27-20(29)17(23(31)34-14-26)16-11-7-4-8-12-16/h3-12,17-19,22H,13-14H2,1-2H3,(H,27,29)/t17?,18?,19-,22+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FIXOOXXYVMVRSR-UEWYOLLUSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 608.04781 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H25IN2O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 608.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OCI)C(=O)OCC4=CC=CC=C4)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1([C@@H](N2[C@H](S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OCI)C(=O)OCC4=CC=CC=C4)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 127 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 608.04781 35 4 2 2 0 0 0 0 1 -1