C140H184N16O8 — CID 158130870
(2R)-2-[(3S)-3-[[4-(3-benzyl-5-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-(5-benzyl-3-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(5-methyl-3-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (PubChem CID 158130870) has the molecular formula C140H184N16O8 and a molecular weight of 2219.12 g/mol. Its IUPAC name is (2R)-2-[(3S)-3-[[4-(3-benzyl-5-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-(5-benzyl-3-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(5-methyl-3-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.
| Compound Name | (2R)-2-[(3S)-3-[[4-(3-benzyl-5-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-(5-benzyl-3-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(5-methyl-3-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid |
|---|---|
| PubChem CID | 158130870 |
| Molecular Formula | C140H184N16O8 |
| Molecular Weight | 2219.12 g/mol |
| Exact Mass | 2217.45 |
| IUPAC Name | (2R)-2-[(3S)-3-[[4-(3-benzyl-5-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-(5-benzyl-3-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(5-methyl-3-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid |
| SMILES | CCc1cc(Cc2ccccc2)n(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)CC3c3ccccc3)CC2)n1.CCc1cc(Cc2ccccc2)nn1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)CC2c2ccccc2)CC1.Cc1cc(-c2ccccc2)n(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)CC3c3ccccc3)CC2)n1.Cc1cc(-c2ccccc2)nn1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)CC2c2ccccc2)CC1 |
| InChI | InChI=1S/2C36H48N4O2.2C34H44N4O2/c1-2-32-23-31(22-27-12-6-3-7-13-27)37-40(32)33-18-20-38(21-19-33)24-30-25-39(26-34(30)28-14-8-4-9-15-28)35(36(41)42)29-16-10-5-11-17-29;1-2-31-23-33(22-27-12-6-3-7-13-27)40(37-31)32-18-20-38(21-19-32)24-30-25-39(26-34(30)28-14-8-4-9-15-28)35(36(41)42)29-16-10-5-11-17-29;1-25-21-32(27-13-7-3-8-14-27)35-38(25)30-17-19-36(20-18-30)22-29-23-37(24-31(29)26-11-5-2-6-12-26)33(34(39)40)28-15-9-4-10-16-28;1-25-21-32(27-13-7-3-8-14-27)38(35-25)30-17-19-36(20-18-30)22-29-23-37(24-31(29)26-11-5-2-6-12-26)33(34(39)40)28-15-9-4-10-16-28/h3-4,6-9,12-15,23,29-30,33-35H,2,5,10-11,16-22,24-26H2,1H3,(H,41,42);3-4,6-9,12-15,23,29-30,32,34-35H,2,5,10-11,16-22,24-26H2,1H3,(H,41,42);2*2-3,5-8,11-14,21,28-31,33H,4,9-10,15-20,22-24H2,1H3,(H,39,40)/t2*30-,34?,35+;2*29-,31?,33+/m0000/s1 |
| InChIKey | FSTIMNAKYZOJAW-QDABYKQGSA-N |
| XLogP | 25.33 |
| TPSA | 246.40 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 164 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2219.12 |
| LogP ≤ 5 | 25.33 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 20 |