C143H178Cl7N27O17S5 — CID 161158583
N-[(3R)-3-[4-[[2-(carbamoylamino)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid;2,6-dichloro-N-[(3R)-3-[4-[(2-imidazol-1-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate;methyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate (PubChem CID 161158583) has the molecular formula C143H178Cl7N27O17S5 and a molecular weight of 2955.67 g/mol. Its IUPAC name is N-[(3R)-3-[4-[[2-(carbamoylamino)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid;2,6-dichloro-N-[(3R)-3-[4-[(2-imidazol-1-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate;methyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate.
| Compound Name | N-[(3R)-3-[4-[[2-(carbamoylamino)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid;2,6-dichloro-N-[(3R)-3-[4-[(2-imidazol-1-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate;methyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate |
|---|---|
| PubChem CID | 161158583 |
| Molecular Formula | C143H178Cl7N27O17S5 |
| Molecular Weight | 2955.67 g/mol |
| Exact Mass | 2950.03 |
| IUPAC Name | N-[(3R)-3-[4-[[2-(carbamoylamino)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid;2,6-dichloro-N-[(3R)-3-[4-[(2-imidazol-1-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate;methyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate |
| SMILES | CCOC(=O)c1ccc(NC(=O)N(Cc2ccsc2)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)cc1.COC(=O)c1cccc(NC(=O)N(Cc2ccsc2)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)c1.Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)Nc2ccc(C(=O)O)cc2)CC1.Cc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CNC(N)=O)CC1.Cc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)Cn2ccnc2)CC1 |
| InChI | InChI=1S/C32H40ClN5O4S.C31H38ClN5O4S.C30H36ClN5O4S.C26H32Cl2N6O2S.C24H32Cl2N6O3S/c1-5-42-31(40)25-6-8-26(9-7-25)36-32(41)38(19-24-13-17-43-20-24)27-11-15-37(16-12-27)22(3)10-14-34-30(39)29-21(2)18-28(33)35-23(29)4;1-20-16-27(32)34-22(3)28(20)29(38)33-12-8-21(2)36-13-9-26(10-14-36)37(18-23-11-15-42-19-23)31(40)35-25-7-5-6-24(17-25)30(39)41-4;1-19-16-26(31)33-21(3)27(19)28(37)32-12-8-20(2)35-13-9-25(10-14-35)36(17-22-11-15-41-18-22)30(40)34-24-6-4-23(5-7-24)29(38)39;1-18-13-22(27)31-25(28)24(18)26(36)30-7-3-19(2)33-9-4-21(5-10-33)34(14-20-6-12-37-16-20)23(35)15-32-11-8-29-17-32;1-15-11-19(25)30-22(26)21(15)23(34)28-7-3-16(2)31-8-4-18(5-9-31)32(13-17-6-10-36-14-17)20(33)12-29-24(27)35/h6-9,13,17-18,20,22,27H,5,10-12,14-16,19H2,1-4H3,(H,34,39)(H,36,41);5-7,11,15-17,19,21,26H,8-10,12-14,18H2,1-4H3,(H,33,38)(H,35,40);4-7,11,15-16,18,20,25H,8-10,12-14,17H2,1-3H3,(H,32,37)(H,34,40)(H,38,39);6,8,11-13,16-17,19,21H,3-5,7,9-10,14-15H2,1-2H3,(H,30,36);6,10-11,14,16,18H,3-5,7-9,12-13H2,1-2H3,(H,28,34)(H3,27,29,35)/t22-;21-;20-;19-;16-/m11111/s1 |
| InChIKey | UPPVYNXMLTUOIY-VJCBKFHFSA-N |
| XLogP | 26.11 |
| TPSA | 526.63 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 51 |
| Heavy Atoms | 199 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2955.67 |
| LogP ≤ 5 | 26.11 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 33 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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