9809656 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 16 8 8 8 8 8 8 7 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 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 3 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 19 20 21 21 22 22 22 23 23 23 24 24 24 25 25 26 26 27 27 27 30 30 30 31 31 32 32 32 33 33 34 34 34 35 36 36 19 22 18 21 59 28 66 29 28 35 15 18 20 24 26 34 29 30 32 31 35 65 36 37 37 69 70 37 71 72 16 17 38 18 21 39 19 23 40 20 28 27 41 25 26 42 43 44 45 25 29 46 47 48 49 50 51 52 53 31 54 55 33 56 33 57 58 60 61 62 63 64 36 67 68 1 1 2 1 1 1 1 2 2 2 1 1 1 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 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 1 15 8 16 17 38 1 1 16 15 21 18 39 2 1 17 15 23 19 40 2 1 21 3 16 27 41 1 1 22 1 25 26 42 1 1 24 9 25 29 46 1 1 31 11 33 30 56 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 7.6567 3.404 2.4375 7.3561 7.4751 5.7088 11.7365 5.1179 9.3592 9.1976 11.7365 13.7365 15.2365 15.2365 5.1179 4.1096 6.069 4.1096 6.6567 6.069 3.404 8.1567 6.378 8.4931 7.75 9.1513 3.6648 6.378 8.3886 10.1487 10.7365 9.1976 10.1487 10.2727 12.2365 13.2365 14.7365 4.9866 3.324 5.6305 2.9665 7.5376 6.9676 6.5696 5.7883 9.0131 7.3856 7.2131 9.1513 9.7679 4.2633 3.8265 3.0662 9.8965 10.6856 11.0179 9.0687 8.581 2 10.6856 9.8965 10.5249 10.8391 10.0205 12.0465 7.5477 13.1288 13.8191 15.8565 14.9265 15.8565 14.9265 -2.5542 -3.7669 -1.5983 -4.5222 1.2958 -5.0574 3.7089 -3.0542 -0.6055 1.4768 1.9768 3.7089 4.5749 2.8428 -2.0542 -2.05 -1.7452 -3.0583 -2.5542 -3.3632 -1.3415 -1.6882 -0.7941 -0.1055 -0.7746 -1.5836 -0.3761 -4.3143 0.889 1.1678 1.9768 2.4768 2.7858 -0.1988 2.8428 2.8428 3.7089 -1.2144 -2.3745 -1.3068 -0.9022 -1.6557 -0.9857 -0.2045 -0.6025 0.2322 -0.273 -1.0846 -2.2036 -1.6484 -0.5378 0.2224 -0.2144 0.6014 0.8578 1.4244 3.0833 2.412 -1.159 3.0958 3.3522 -0.7652 0.0534 0.3676 1.4399 -5.1118 2.2323 2.6308 4.5749 5.1118 2.8428 2.3059 6 5 5 6 5 5 6 15 16 17 21 22 24 31 38 39 23 3 1 29 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1050 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 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB800400000000000000000000000580162C40000000000000400000000000000001E04100800000D3CE5C006830803C00208A80005D07C0000000120001000088188004802541E20C02014500006B600B811039801000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[(2-guanidinoacetyl)amino]pyrrolidine-1-carbonyl]-1-methyl-pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,5S,6S)-3-[[(3S,5S)-5-[[(3S)-3-[[2-(diaminomethylideneamino)-1-oxoethyl]amino]-1-pyrrolidinyl]-oxomethyl]-1-methyl-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4<I>R</I>,5<I>S</I>,6<I>S</I>)-3-[(3<I>S</I>,5<I>S</I>)-5-[(3<I>S</I>)-3-[[2-(diaminomethylideneamino)acetyl]amino]pyrrolidine-1-carbonyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1<I>R</I>)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[[2-(diaminomethylideneamino)acetyl]amino]pyrrolidine-1-carbonyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[2-[bis(azanyl)methylideneamino]ethanoylamino]pyrrolidin-1-yl]carbonyl-1-methyl-pyrrolidin-3-yl]sulfanyl-4-methyl-6-[(1R)-1-oxidanylethyl]-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,5S,6S)-3-[[(3S,5S)-5-[(3S)-3-[(2-guanidinoacetyl)amino]pyrrolidine-1-carbonyl]-1-methyl-pyrrolidin-3-yl]thio]-6-[(1R)-1-hydroxyethyl]-7-keto-4-methyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H35N7O6S/c1-10-17-16(11(2)31)21(34)30(17)18(22(35)36)19(10)37-13-6-14(28(3)9-13)20(33)29-5-4-12(8-29)27-15(32)7-26-23(24)25/h10-14,16-17,31H,4-9H2,1-3H3,(H,27,32)(H,35,36)(H4,24,25,26)/t10-,11-,12+,13+,14+,16-,17-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KEDAXBWZURNCHS-GPODMPQUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 537.23695304 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H35N7O6S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 537.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1C2C(C(=O)N2C(=C1SC3CC(N(C3)C)C(=O)N4CCC(C4)NC(=O)CN=C(N)N)C(=O)O)C(C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](N(C3)C)C(=O)N4CC[C@@H](C4)NC(=O)CN=C(N)N)C(=O)O)[C@@H](C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 220 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 537.23695304 37 7 7 0 0 0 0 0 1 -1