11215652 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 16 8 8 8 8 8 8 8 8 8 8 8 8 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 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 7 -1 9 -1 17 1 18 1 1 1 2 3 4 5 6 7 8 9 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 17 17 18 18 18 18 19 19 19 20 20 20 21 21 21 21 22 22 22 22 23 23 24 24 25 25 25 26 26 26 27 27 27 28 28 28 31 31 32 32 37 37 37 38 38 38 2 31 32 29 30 33 34 35 35 36 36 39 71 40 72 39 40 27 29 53 28 30 54 23 59 60 61 24 62 63 64 33 37 65 34 38 66 23 25 41 42 24 26 43 44 35 45 36 46 29 47 48 30 49 50 31 33 51 32 34 52 55 56 57 58 39 67 68 40 69 70 1 1 1 2 2 2 2 1 2 1 2 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 23 17 21 35 45 1 1 24 18 22 36 46 1 1 27 15 31 33 51 1 1 28 16 32 34 52 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 7.7331 7.7331 6.8671 6.8671 6.001 9.4651 11.1972 10.3312 3.403 5.135 2.5369 12.9292 3.403 12.0632 7.7331 7.7331 9.4651 3.403 5.135 10.3312 8.5991 5.135 9.4651 4.269 8.5991 6.001 6.8671 8.5991 7.7331 6.8671 6.8671 8.5991 6.001 9.4651 10.3312 4.269 4.269 11.1972 3.403 12.0632 7.9885 8.3871 4.7365 5.5335 10.0021 4.269 9.2097 8.8112 6.3996 5.6025 7.404 8.5991 8.27 7.7331 6.655 6.2565 8.8112 9.2097 9.4651 10.0851 8.8451 2.866 3.093 3.713 5.135 10.3312 3.8705 4.6675 11.5957 10.7987 2 13.4662 1.06 2.06 -2.44 2.56 -1.94 5.06 -3.94 -2.44 5.56 5.56 -0.94 4.06 0.56 2.56 -0.94 4.06 -4.94 3.56 -0.44 3.56 -3.44 3.56 -3.94 4.06 -2.44 4.06 -0.44 3.56 -1.94 3.56 0.56 2.56 -0.94 4.06 -3.44 5.06 -0.94 4.06 -0.44 3.56 -3.3323 -4.0226 3.085 3.085 -4.25 3.44 -2.5477 -1.8574 4.535 4.535 -0.13 4.18 -0.63 4.68 1.1426 0.4523 1.9774 2.6677 -5.56 -4.94 -4.94 3.25 4.0969 3.0231 0.18 2.94 -1.415 -1.415 4.535 4.535 -0.63 3.75 5 6 6 6 23 24 27 28 17 18 15 16 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 868 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 19 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BBC00600000000000000000000000000000000000000000000000000000000000001E04100800000828C5C004800802C002000800019018000000000000000000818800000240120080201400000416009000009C17020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-azaniumyl-5-[[(1R)-1-[[[(2R)-2-[[(4S)-4-azaniumyl-4-carboxylato-butanoyl]amino]-3-(carboxymethylamino)-3-oxo-propyl]disulfanyl]methyl]-2-(carboxymethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-ammonio-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-ammonio-4-carboxylato-1-oxobutyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-2-azaniumyl-5-[[(2<I>R</I>)-3-[[(2<I>R</I>)-2-[[(4<I>S</I>)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-azaniumyl-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-azaniumyl-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-azaniumyl-5-oxidanidyl-5-oxidanylidene-pentanoyl]amino]-3-(2-hydroxy-2-oxoethylamino)-3-oxidanylidene-propyl]disulfanyl]-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-ammonio-5-[[(1R)-1-[[[(2R)-2-[[(4S)-4-ammonio-4-carboxylato-butanoyl]amino]-3-(carboxymethylamino)-3-keto-propyl]disulfanyl]methyl]-2-(carboxymethylamino)-2-keto-ethyl]amino]-5-keto-valerate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YPZRWBKMTBYPTK-BJDJZHNGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -7.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 612.15196282 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H32N6O12S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 612.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)[O-])[NH3+])C(=O)NCC(=O)O)C(C(=O)[O-])[NH3+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)[O-])[NH3+])C(=O)NCC(=O)O)[C@@H](C(=O)[O-])[NH3+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 377 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 612.15196282 40 4 4 0 0 0 0 0 1 -1