C108H156Cl9N25O16 — CID 158153573
(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;tert-butyl N-[(2S)-4-[[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl]amino]-1-(diethylamino)-1-oxobutan-2-yl]carbamate;N-[(3S)-3-(diaminomethylideneamino)-4-(diethylamino)-4-oxobutyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;(2S)-4-[[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl chloride;N-ethylethanamine (PubChem CID 158153573) has the molecular formula C108H156Cl9N25O16 and a molecular weight of 2379.67 g/mol. Its IUPAC name is (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;tert-butyl N-[(2S)-4-[[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl]amino]-1-(diethylamino)-1-oxobutan-2-yl]carbamate;N-[(3S)-3-(diaminomethylideneamino)-4-(diethylamino)-4-oxobutyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;(2S)-4-[[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl chloride;N-ethylethanamine.
| Compound Name | (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;tert-butyl N-[(2S)-4-[[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl]amino]-1-(diethylamino)-1-oxobutan-2-yl]carbamate;N-[(3S)-3-(diaminomethylideneamino)-4-(diethylamino)-4-oxobutyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;(2S)-4-[[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl chloride;N-ethylethanamine |
|---|---|
| PubChem CID | 158153573 |
| Molecular Formula | C108H156Cl9N25O16 |
| Molecular Weight | 2379.67 g/mol |
| Exact Mass | 2373.94 |
| IUPAC Name | (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;tert-butyl N-[(2S)-4-[[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl]amino]-1-(diethylamino)-1-oxobutan-2-yl]carbamate;N-[(3S)-3-(diaminomethylideneamino)-4-(diethylamino)-4-oxobutyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;(2S)-4-[[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl chloride;N-ethylethanamine |
| SMILES | CC(C)(C)OC(=O)N[C@@H](CCN)C(=O)O.CCN(CC)C(=O)[C@H](CCNC(=O)N1CCC(c2cc(-c3cccc(Cl)c3Cl)nn2C)CC1)N=C(N)N.CCN(CC)C(=O)[C@H](CCNC(=O)N1CCC(c2cc(-c3cccc(Cl)c3Cl)nn2C)CC1)NC(=O)OC(C)(C)C.CCNCC.Cn1nc(-c2cccc(Cl)c2Cl)cc1C1CCN(C(=O)Cl)CC1.Cn1nc(-c2cccc(Cl)c2Cl)cc1C1CCN(C(=O)NCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)CC1 |
| InChI | InChI=1S/C29H42Cl2N6O4.C25H36Cl2N8O2.C25H33Cl2N5O5.C16H16Cl3N3O.C9H18N2O4.C4H11N/c1-7-36(8-2)26(38)22(33-28(40)41-29(3,4)5)12-15-32-27(39)37-16-13-19(14-17-37)24-18-23(34-35(24)6)20-10-9-11-21(30)25(20)31;1-4-34(5-2)23(36)19(31-24(28)29)9-12-30-25(37)35-13-10-16(11-14-35)21-15-20(32-33(21)3)17-7-6-8-18(26)22(17)27;1-25(2,3)37-24(36)29-18(22(33)34)8-11-28-23(35)32-12-9-15(10-13-32)20-14-19(30-31(20)4)16-6-5-7-17(26)21(16)27;1-21-14(10-5-7-22(8-6-10)16(19)23)9-13(20-21)11-3-2-4-12(17)15(11)18;1-9(2,3)15-8(14)11-6(4-5-10)7(12)13;1-3-5-4-2/h9-11,18-19,22H,7-8,12-17H2,1-6H3,(H,32,39)(H,33,40);6-8,15-16,19H,4-5,9-14H2,1-3H3,(H,30,37)(H4,28,29,31);5-7,14-15,18H,8-13H2,1-4H3,(H,28,35)(H,29,36)(H,33,34);2-4,9-10H,5-8H2,1H3;6H,4-5,10H2,1-3H3,(H,11,14)(H,12,13);5H,3-4H2,1-2H3/t22-;19-;18-;;6-;/m000.0./s1 |
| InChIKey | FVKLJFAGPNCNHN-DWWGRVHDSA-N |
| XLogP | 19.13 |
| TPSA | 521.27 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 158 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2379.67 |
| LogP ≤ 5 | 19.13 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 25 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'} |
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