C105H121ClF2N26O12 — CID 157192860
(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-1-[(3S)-3-(6-methyl-3-pyridinyl)pentanoyl]-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(2-chlorophenyl)pentanoyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(2,5-difluorophenyl)pentanoyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-1-[(3S)-3-(6-methyl-3-pyridinyl)pentanoyl]-4-oxoazetidine-2-carboxamide (PubChem CID 157192860) has the molecular formula C105H121ClF2N26O12 and a molecular weight of 2012.74 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-1-[(3S)-3-(6-methyl-3-pyridinyl)pentanoyl]-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(2-chlorophenyl)pentanoyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(2,5-difluorophenyl)pentanoyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-1-[(3S)-3-(6-methyl-3-pyridinyl)pentanoyl]-4-oxoazetidine-2-carboxamide.
| Compound Name | (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-1-[(3S)-3-(6-methyl-3-pyridinyl)pentanoyl]-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(2-chlorophenyl)pentanoyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(2,5-difluorophenyl)pentanoyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-1-[(3S)-3-(6-methyl-3-pyridinyl)pentanoyl]-4-oxoazetidine-2-carboxamide |
|---|---|
| PubChem CID | 157192860 |
| Molecular Formula | C105H121ClF2N26O12 |
| Molecular Weight | 2012.74 g/mol |
| Exact Mass | 2010.93 |
| IUPAC Name | (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-1-[(3S)-3-(6-methyl-3-pyridinyl)pentanoyl]-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(2-chlorophenyl)pentanoyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(2,5-difluorophenyl)pentanoyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-1-[(3S)-3-(6-methyl-3-pyridinyl)pentanoyl]-4-oxoazetidine-2-carboxamide |
| SMILES | CC[C@@H](CC(=O)N1C(=O)[C@H](Cc2cc(C)nc(N)c2)[C@H]1C(=O)N(C)c1nccn1C)c1ccc(C)nc1.CC[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1nccn1C)c1cc(F)ccc1F.CC[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1nccn1C)c1ccc(C)nc1.CC[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1nccn1C)c1ccccc1Cl |
| InChI | InChI=1S/C27H33N7O3.C26H29ClN6O3.C26H28F2N6O3.C26H31N7O3/c1-6-19(20-8-7-16(2)30-15-20)14-23(35)34-24(26(37)33(5)27-29-9-10-32(27)4)21(25(34)36)12-18-11-17(3)31-22(28)13-18;1-4-17(18-7-5-6-8-20(18)27)15-22(34)33-23(25(36)32(3)26-30-11-12-31(26)2)19(24(33)35)13-16-9-10-29-21(28)14-16;1-4-16(18-14-17(27)5-6-20(18)28)13-22(35)34-23(25(37)33(3)26-31-9-10-32(26)2)19(24(34)36)11-15-7-8-30-21(29)12-15;1-5-18(19-7-6-16(2)30-15-19)14-22(34)33-23(25(36)32(4)26-29-10-11-31(26)3)20(24(33)35)12-17-8-9-28-21(27)13-17/h7-11,13,15,19,21,24H,6,12,14H2,1-5H3,(H2,28,31);5-12,14,17,19,23H,4,13,15H2,1-3H3,(H2,28,29);5-10,12,14,16,19,23H,4,11,13H2,1-3H3,(H2,29,30);6-11,13,15,18,20,23H,5,12,14H2,1-4H3,(H2,27,28)/t19-,21+,24-;17-,19+,23-;16-,19+,23-;18-,20+,23-/m0000/s1 |
| InChIKey | APXDSKNLIVSNHM-BVRUFQATSA-N |
| XLogP | 10.81 |
| TPSA | 483.46 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 146 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2012.74 |
| LogP ≤ 5 | 10.81 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 30 |