11954222 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 16 16 8 8 8 8 8 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 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 2 3 4 4 5 6 6 7 8 8 9 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 18 19 19 19 20 20 21 21 21 22 22 22 24 24 24 25 25 25 26 26 26 28 28 29 29 31 31 31 32 32 34 34 35 35 35 37 37 37 38 38 39 39 39 40 40 40 41 41 42 43 43 43 44 44 30 35 41 43 23 28 64 27 33 70 33 36 75 36 45 88 45 89 90 24 27 29 23 32 59 38 42 42 83 84 44 86 87 19 20 21 22 20 23 46 47 48 49 50 51 52 53 54 25 26 55 27 28 56 30 57 58 31 60 30 33 61 62 63 34 36 37 65 38 66 67 39 68 69 71 72 40 73 74 41 76 77 78 79 80 44 81 82 45 85 1 1 1 1 2 1 1 2 1 1 2 1 1 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 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 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 19 18 23 20 46 2 1 24 13 25 26 55 1 1 25 24 28 27 56 2 1 28 4 25 31 60 1 1 44 17 45 43 85 2 1 32 14 36 34 37 65 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 5.8184 16.9256 15.9256 1.8265 1.5657 5.5178 3.8705 18.4256 16.9256 16.9256 18.4256 15.3375 3.2796 15.9256 7.8184 9.3184 15.9256 13.5595 14.4256 13.5595 12.5595 14.0595 15.4256 3.2796 2.2713 4.2306 2.2713 1.5657 4.2306 4.8184 0.5992 16.9256 4.5397 17.4256 6.3184 17.4256 16.9256 7.3184 17.4256 16.9256 17.4256 8.8184 17.4256 16.9256 17.4256 14.586 13.7716 12.949 12.5595 11.9395 12.5595 13.5226 14.3695 14.5965 3.1484 1.4857 4.7676 3.9785 15.6156 1.1282 0.44 0 0.7584 1.389 18.0456 6.4261 5.7358 16.4506 16.4506 5.7094 7.2108 7.901 17.9005 17.9005 18.7356 16.4506 16.4506 17.9005 17.9005 9.1284 17.9005 17.9005 9.9384 9.0084 16.6156 15.6156 15.6156 17.2356 15.8745 14.8006 6.9451 7.9651 1.0369 9.1232 5.7324 4.9771 4.4419 1.903 1.0369 11.4292 10.5632 13.9673 6.4451 2.769 8.6771 9.5432 9.6972 1.403 1.903 2.403 1.403 0.5369 1.903 7.4451 7.4492 7.7541 6.441 8.1578 6.1361 6.9451 7.901 2.769 5.185 3.635 7.8111 1.903 4.501 7.8111 5.3671 6.2331 7.0991 8.6771 8.8312 9.6972 10.5632 2.5018 2.9856 2.5106 2.023 1.403 0.783 0.2269 0 0.8469 8.2849 7.1248 8.0641 8.3205 3.3059 8.5971 8.5002 7.7417 7.3018 9.5625 3.635 8.4217 8.0232 4.8996 4.1025 4.3874 7.2005 7.5991 4.9685 5.7656 1.366 6.6316 5.8346 6.7006 7.4976 8.1402 8.4326 9.2297 9.5432 10.0801 9.1602 10.2341 9.1602 11.9662 14.2773 14.2773 6 6 5 5 5 19 24 25 28 44 23 55 56 4 17 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1010 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BBC00600000000000000000001800580100000000000000000400000000000000001E04100800000F3CE5C006830803C00208A80025D37C0000000120021000088188004802141E20802004500006B600B811839800000F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-7-[(2S)-2-amino-2-carboxy-ethyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid;(5R,6S)-3-[2-(aminomethyleneamino)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-7-[[(2S)-2-amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid;(5R,6S)-3-[2-(aminomethylideneamino)ethylthio]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>Z</I>)-7-[(2<I>S</I>)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1<I>S</I>)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid;(5<I>R</I>,6<I>S</I>)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1<I>R</I>)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-7-[(2S)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid;(5R,6S)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R,6S)-3-[2-(azanylmethylideneamino)ethylsulfanyl]-6-[(1R)-1-oxidanylethyl]-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(Z)-7-[(2S)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropyl]carbonylamino]hept-2-enoic acid;hydrate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-7-[[(2S)-2-amino-2-carboxy-ethyl]thio]-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid;(5R,6S)-3-[2-(aminomethyleneamino)ethylthio]-6-[(1R)-1-hydroxyethyl]-7-keto-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H26N2O5S.C12H17N3O4S.H2O/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21;1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17;/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23);5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19);1H2/b12-6-;;/t10-,11-;6-,7-,9-;/m11./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DAYDLKPFBFPKHL-MYZPLXEGSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 675.26078500 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H45N5O10S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 675.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1C2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O.CC1(CC1C(=O)NC(=CCCCCSCC(C(=O)O)N)C(=O)O)C.O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O.CC1(C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](C(=O)O)N)/C(=O)O)C.O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 298 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 675.26078500 45 5 5 0 1 1 0 0 3 -1