C98H109N11O13S4 — CID 161412423
(2R)-1-amino-2-(furan-2-yl)-5-pyridin-3-ylpentan-3-one;(2R)-1-amino-2-(furan-3-yl)-5-pyridin-3-ylpentan-3-one;(2S)-1-amino-5-pyridin-3-yl-2-thiophen-2-ylpentan-3-one;(2S)-1-amino-5-pyridin-3-yl-2-thiophen-3-ylpentan-3-one;(2S)-2-(furan-2-yl)-1-hydroxy-5-pyridin-3-ylpentan-3-one;(2R)-1-hydroxy-5-pyridin-3-yl-2-thiophen-2-ylpentan-3-one;(2R)-1-hydroxy-5-pyridin-3-yl-2-thiophen-3-ylpentan-3-one (PubChem CID 161412423) has the molecular formula C98H109N11O13S4 and a molecular weight of 1777.28 g/mol. Its IUPAC name is (2R)-1-amino-2-(furan-2-yl)-5-pyridin-3-ylpentan-3-one;(2R)-1-amino-2-(furan-3-yl)-5-pyridin-3-ylpentan-3-one;(2S)-1-amino-5-pyridin-3-yl-2-thiophen-2-ylpentan-3-one;(2S)-1-amino-5-pyridin-3-yl-2-thiophen-3-ylpentan-3-one;(2S)-2-(furan-2-yl)-1-hydroxy-5-pyridin-3-ylpentan-3-one;(2R)-1-hydroxy-5-pyridin-3-yl-2-thiophen-2-ylpentan-3-one;(2R)-1-hydroxy-5-pyridin-3-yl-2-thiophen-3-ylpentan-3-one.
| Compound Name | (2R)-1-amino-2-(furan-2-yl)-5-pyridin-3-ylpentan-3-one;(2R)-1-amino-2-(furan-3-yl)-5-pyridin-3-ylpentan-3-one;(2S)-1-amino-5-pyridin-3-yl-2-thiophen-2-ylpentan-3-one;(2S)-1-amino-5-pyridin-3-yl-2-thiophen-3-ylpentan-3-one;(2S)-2-(furan-2-yl)-1-hydroxy-5-pyridin-3-ylpentan-3-one;(2R)-1-hydroxy-5-pyridin-3-yl-2-thiophen-2-ylpentan-3-one;(2R)-1-hydroxy-5-pyridin-3-yl-2-thiophen-3-ylpentan-3-one |
|---|---|
| PubChem CID | 161412423 |
| Molecular Formula | C98H109N11O13S4 |
| Molecular Weight | 1777.28 g/mol |
| Exact Mass | 1775.71 |
| IUPAC Name | (2R)-1-amino-2-(furan-2-yl)-5-pyridin-3-ylpentan-3-one;(2R)-1-amino-2-(furan-3-yl)-5-pyridin-3-ylpentan-3-one;(2S)-1-amino-5-pyridin-3-yl-2-thiophen-2-ylpentan-3-one;(2S)-1-amino-5-pyridin-3-yl-2-thiophen-3-ylpentan-3-one;(2S)-2-(furan-2-yl)-1-hydroxy-5-pyridin-3-ylpentan-3-one;(2R)-1-hydroxy-5-pyridin-3-yl-2-thiophen-2-ylpentan-3-one;(2R)-1-hydroxy-5-pyridin-3-yl-2-thiophen-3-ylpentan-3-one |
| SMILES | NC[C@@H](C(=O)CCc1cccnc1)c1ccco1.NC[C@@H](C(=O)CCc1cccnc1)c1cccs1.NC[C@@H](C(=O)CCc1cccnc1)c1ccsc1.NC[C@H](C(=O)CCc1cccnc1)c1ccoc1.O=C(CCc1cccnc1)[C@@H](CO)c1ccco1.O=C(CCc1cccnc1)[C@@H](CO)c1cccs1.O=C(CCc1cccnc1)[C@@H](CO)c1ccsc1 |
| InChI | InChI=1S/2C14H16N2O2.2C14H16N2OS.C14H15NO3.2C14H15NO2S/c15-9-12(14-4-2-8-18-14)13(17)6-5-11-3-1-7-16-10-11;15-8-13(12-5-7-18-10-12)14(17)4-3-11-2-1-6-16-9-11;15-9-12(14-4-2-8-18-14)13(17)6-5-11-3-1-7-16-10-11;15-8-13(12-5-7-18-10-12)14(17)4-3-11-2-1-6-16-9-11;2*16-10-12(14-4-2-8-18-14)13(17)6-5-11-3-1-7-15-9-11;16-9-13(12-5-7-18-10-12)14(17)4-3-11-2-1-6-15-8-11/h1-4,7-8,10,12H,5-6,9,15H2;1-2,5-7,9-10,13H,3-4,8,15H2;1-4,7-8,10,12H,5-6,9,15H2;1-2,5-7,9-10,13H,3-4,8,15H2;2*1-4,7-9,12,16H,5-6,10H2;1-2,5-8,10,13,16H,3-4,9H2/t12-;13-;12-;13-;2*12-;13-/m0001110/s1 |
| InChIKey | VVQNZKITGCPJAB-OXIXZEITSA-N |
| XLogP | 15.41 |
| TPSA | 413.91 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 126 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1777.28 |
| LogP ≤ 5 | 15.41 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 28 |