C143H184ClFN16O28 — CID 159497261
ethyl (E,4S)-4-[[3-(3-chloroanilino)-3-oxopropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-[[(2R)-2-[2-[5-(2-methylphenyl)-1H-pyrrol-2-yl]-2-oxoethyl]pent-4-ynoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-[(4-naphthalen-1-yl-4-oxobutanoyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-(4-oxopentanoylamino)-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-[(4-oxo-4-phenylbutanoyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]amino]propan-2-yl]-1H-indole-2-carboxamide;methane (PubChem CID 159497261) has the molecular formula C143H184ClFN16O28 and a molecular weight of 2629.58 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[3-(3-chloroanilino)-3-oxopropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-[[(2R)-2-[2-[5-(2-methylphenyl)-1H-pyrrol-2-yl]-2-oxoethyl]pent-4-ynoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-[(4-naphthalen-1-yl-4-oxobutanoyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-(4-oxopentanoylamino)-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-[(4-oxo-4-phenylbutanoyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]amino]propan-2-yl]-1H-indole-2-carboxamide;methane.
| Compound Name | ethyl (E,4S)-4-[[3-(3-chloroanilino)-3-oxopropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-[[(2R)-2-[2-[5-(2-methylphenyl)-1H-pyrrol-2-yl]-2-oxoethyl]pent-4-ynoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-[(4-naphthalen-1-yl-4-oxobutanoyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-(4-oxopentanoylamino)-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-[(4-oxo-4-phenylbutanoyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]amino]propan-2-yl]-1H-indole-2-carboxamide;methane |
|---|---|
| PubChem CID | 159497261 |
| Molecular Formula | C143H184ClFN16O28 |
| Molecular Weight | 2629.58 g/mol |
| Exact Mass | 2627.31 |
| IUPAC Name | ethyl (E,4S)-4-[[3-(3-chloroanilino)-3-oxopropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-[[(2R)-2-[2-[5-(2-methylphenyl)-1H-pyrrol-2-yl]-2-oxoethyl]pent-4-ynoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-[(4-naphthalen-1-yl-4-oxobutanoyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-(4-oxopentanoylamino)-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-[(4-oxo-4-phenylbutanoyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]amino]propan-2-yl]-1H-indole-2-carboxamide;methane |
| SMILES | C.C.C.C.C.C#CC[C@H](CC(=O)c1ccc(-c2ccccc2C)[nH]1)C(=O)N[C@H](/C=C/C(=O)OCC)C[C@@H]1CCNC1=O.C/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc2ccccc2[nH]1.CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)CC(=O)Nc1cccc(Cl)c1.CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)CCC(=O)c1cccc2ccccc12.CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)CCC(=O)c1ccccc1.CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)CCC(C)=O |
| InChI | InChI=1S/C29H33N3O5.C27H29FN4O3.C25H28N2O5.C21H26N2O5.C20H24ClN3O5.C16H24N2O5.5CH4/c1-4-8-20(18-26(33)25-13-12-24(32-25)23-10-7-6-9-19(23)3)29(36)31-22(11-14-27(34)37-5-2)17-21-15-16-30-28(21)35;1-2-5-21(15-19-12-13-29-25(19)33)30-26(34)23(14-17-8-10-20(28)11-9-17)32-27(35)24-16-18-6-3-4-7-22(18)31-24;1-2-32-24(30)13-10-19(16-18-14-15-26-25(18)31)27-23(29)12-11-22(28)21-9-5-7-17-6-3-4-8-20(17)21;1-2-28-20(26)11-8-17(14-16-12-13-22-21(16)27)23-19(25)10-9-18(24)15-6-4-3-5-7-15;1-2-29-19(27)7-6-16(10-13-8-9-22-20(13)28)24-18(26)12-17(25)23-15-5-3-4-14(21)11-15;1-3-23-15(21)7-5-13(10-12-8-9-17-16(12)22)18-14(20)6-4-11(2)19;;;;;/h1,6-7,9-14,20-22,32H,5,8,15-18H2,2-3H3,(H,30,35)(H,31,36);2-11,16,19,21,23,31H,12-15H2,1H3,(H,29,33)(H,30,34)(H,32,35);3-10,13,18-19H,2,11-12,14-16H2,1H3,(H,26,31)(H,27,29);3-8,11,16-17H,2,9-10,12-14H2,1H3,(H,22,27)(H,23,25);3-7,11,13,16H,2,8-10,12H2,1H3,(H,22,28)(H,23,25)(H,24,26);5,7,12-13H,3-4,6,8-10H2,1-2H3,(H,17,22)(H,18,20);5*1H4/b14-11+;5-2+;13-10+;11-8+;7-6+;7-5+;;;;;/t20-,21+,22-;19-,21+,23-;18-,19+;16-,17+;13-,16+;12-,13+;;;;;/m100000...../s1 |
| InChIKey | LYYBQIJWFYPGBS-BZIAQDKSSA-N |
| XLogP | 16.75 |
| TPSA | 638.76 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 59 |
| Heavy Atoms | 189 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2629.58 |
| LogP ≤ 5 | 16.75 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 28 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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