C109H121FN24O27S — CID 172940449
(2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid;(2S)-2-(1,3-benzothiazole-2-carbonylamino)-2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(fluoromethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate;(2S)-2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxy-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]acetic acid (PubChem CID 172940449) has the molecular formula C109H121FN24O27S and a molecular weight of 2250.37 g/mol. Its IUPAC name is (2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid;(2S)-2-(1,3-benzothiazole-2-carbonylamino)-2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(fluoromethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate;(2S)-2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxy-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]acetic acid.
| Compound Name | (2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid;(2S)-2-(1,3-benzothiazole-2-carbonylamino)-2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(fluoromethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate;(2S)-2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxy-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]acetic acid |
|---|---|
| PubChem CID | 172940449 |
| Molecular Formula | C109H121FN24O27S |
| Molecular Weight | 2250.37 g/mol |
| Exact Mass | 2248.85 |
| IUPAC Name | (2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid;(2S)-2-(1,3-benzothiazole-2-carbonylamino)-2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(fluoromethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate;(2S)-2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxy-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]acetic acid |
| SMILES | CC(NC(=O)c1ccc(/C(N)=N/O)cc1)C(=O)N1CCC(OC(NC(=O)c2nc3ccccc3s2)C(=O)O)CC1.CC(NC(=O)c1ccc(/C(N)=N/O)cc1)C(=O)N1CCC(O[C@H](NC(=O)C2=Nc3ccccc3C2N)C(=O)O)CC1.CC(NC(=O)c1ccc(/C(N)=N/O)cc1)C(=O)N1CCC(O[C@H](NC(=O)C2=Nc3ccccc3C2O)C(=O)O)CC1.[H]/N=C(\N)c1ccc(N2CCC(CC(=O)CC[C@H](NC(=O)c3[nH]c4ccccc4c3CF)C(=O)OCC)C2=O)cc1 |
| InChI | InChI=1S/C29H32FN5O5.C27H31N7O7.C27H30N6O8.C26H28N6O7S/c1-2-40-29(39)24(34-27(37)25-22(16-30)21-5-3-4-6-23(21)33-25)12-11-20(36)15-18-13-14-35(28(18)38)19-9-7-17(8-10-19)26(31)32;1-14(30-23(35)16-8-6-15(7-9-16)22(29)33-40)26(37)34-12-10-17(11-13-34)41-25(27(38)39)32-24(36)21-20(28)18-4-2-3-5-19(18)31-21;1-14(29-23(35)16-8-6-15(7-9-16)22(28)32-40)26(37)33-12-10-17(11-13-33)41-25(27(38)39)31-24(36)20-21(34)18-4-2-3-5-19(18)30-20;1-14(28-21(33)16-8-6-15(7-9-16)20(27)31-38)25(35)32-12-10-17(11-13-32)39-23(26(36)37)30-22(34)24-29-18-4-2-3-5-19(18)40-24/h3-10,18,24,33H,2,11-16H2,1H3,(H3,31,32)(H,34,37);2-9,14,17,20,25,40H,10-13,28H2,1H3,(H2,29,33)(H,30,35)(H,32,36)(H,38,39);2-9,14,17,21,25,34,40H,10-13H2,1H3,(H2,28,32)(H,29,35)(H,31,36)(H,38,39);2-9,14,17,23,38H,10-13H2,1H3,(H2,27,31)(H,28,33)(H,30,34)(H,36,37)/t18?,24-;14?,20?,25-;14?,21?,25-;/m000./s1 |
| InChIKey | RMEGXIJQIJLSPS-AEWCOEIMSA-N |
| XLogP | 5.21 |
| TPSA | 793.25 Ų |
| H-Bond Donors | 21 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 39 |
| Heavy Atoms | 162 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2250.37 |
| LogP ≤ 5 | 5.21 |
| H-Bond Donors ≤ 5 | 21 |
| H-Bond Acceptors ≤ 10 | 33 |
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'} |
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