(2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
C76H94Cl3N3O13 — CID 158420329
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)nc(C(=O)O)c(C)c1-c1ccc(Cl)cc1.[2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(CC(=O)c2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc(Cl)cc3)c2C)C([2H])([2H])C1([2H])[2H].[2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(CC(=O)c2nc(C)c([C@H](OC(C)(C)C)C(=O)OC)c(-c3ccc(Cl)cc3)c2C)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C28H36ClNO4.C27H34ClNO4.C21H24ClNO5/c1-17-23(20-12-14-21(29)15-13-20)24(26(27(32)33-6)34-28(3,4)5)18(2)30-25(17)22(31)16-19-10-8-7-9-11-19;1-16-22(19-11-13-20(28)14-12-19)23(25(26(31)32)33-27(3,4)5)17(2)29-24(16)21(30)15-18-9-7-6-8-10-18;1-11-15(13-7-9-14(22)10-8-13)16(12(2)23-17(11)19(24)25)18(20(26)27-6)28-21(3,4)5/h12-15,19,26H,7-11,16H2,1-6H3;11-14,18,25H,6-10,15H2,1-5H3,(H,31,32);7-10,18H,1-6H3,(H,24,25)/t26-;25-;18-/m000/s1/i7D2,8D2,9D2,10D2,11D2,19D;6D2,7D2,8D2,9D2,10D2,18D;
InChIKeyHAKJBMXEKHDGOT-MIXWQZHOSA-N
MW1386.09 g/mol
LogP19.06
Rot. Bonds19
About (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
(2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 158420329) has the molecular formula C76H94Cl3N3O13 and a molecular weight of 1386.09 g/mol. Its IUPAC name is (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
Molecular Properties
| Compound Name | (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate |
|---|---|
| PubChem CID | 158420329 |
| Molecular Formula | C76H94Cl3N3O13 |
| Molecular Weight | 1386.09 g/mol |
| Exact Mass | 1383.72 |
| IUPAC Name | (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate |
| SMILES | COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc(C(=O)O)c(C)c1-c1ccc(Cl)cc1.[2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(CC(=O)c2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc(Cl)cc3)c2C)C([2H])([2H])C1([2H])[2H].[2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(CC(=O)c2nc(C)c([C@H](OC(C)(C)C)C(=O)OC)c(-c3ccc(Cl)cc3)c2C)C([2H])([2H])C1([2H])[2H] |
| InChI | InChI=1S/C28H36ClNO4.C27H34ClNO4.C21H24ClNO5/c1-17-23(20-12-14-21(29)15-13-20)24(26(27(32)33-6)34-28(3,4)5)18(2)30-25(17)22(31)16-19-10-8-7-9-11-19;1-16-22(19-11-13-20(28)14-12-19)23(25(26(31)32)33-27(3,4)5)17(2)29-24(16)21(30)15-18-9-7-6-8-10-18;1-11-15(13-7-9-14(22)10-8-13)16(12(2)23-17(11)19(24)25)18(20(26)27-6)28-21(3,4)5/h12-15,19,26H,7-11,16H2,1-6H3;11-14,18,25H,6-10,15H2,1-5H3,(H,31,32);7-10,18H,1-6H3,(H,24,25)/t26-;25-;18-/m000/s1/i7D2,8D2,9D2,10D2,11D2,19D;6D2,7D2,8D2,9D2,10D2,18D; |
| InChIKey | HAKJBMXEKHDGOT-MIXWQZHOSA-N |
| XLogP | 19.06 |
| TPSA | 227.70 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 95 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1386.09 |
| LogP ≤ 5 | 19.06 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 14 |
Frequently Asked Questions
What is the IUPAC name of (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 158420329) is (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc(C(=O)O)c(C)c1-c1ccc(Cl)cc1.[2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(CC(=O)c2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc(Cl)cc3)c2C)C([2H])([2H])C1([2H])[2H].[2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(CC(=O)c2nc(C)c([C@H](OC(C)(C)C)C(=O)OC)c(-c3ccc(Cl)cc3)c2C)C([2H])([2H])C1([2H])[2H].
What is the InChIKey of (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is HAKJBMXEKHDGOT-MIXWQZHOSA-N. The full InChI is InChI=1S/C28H36ClNO4.C27H34ClNO4.C21H24ClNO5/c1-17-23(20-12-14-21(29)15-13-20)24(26(27(32)33-6)34-28(3,4)5)18(2)30-25(17)22(31)16-19-10-8-7-9-11-19;1-16-22(19-11-13-20(28)14-12-19)23(25(26(31)32)33-27(3,4)5)17(2)29-24(16)21(30)15-18-9-7-6-8-10-18;1-11-15(13-7-9-14(22)10-8-13)16(12(2)23-17(11)19(24)25)18(20(26)27-6)28-21(3,4)5/h12-15,19,26H,7-11,16H2,1-6H3;11-14,18,25H,6-10,15H2,1-5H3,(H,31,32);7-10,18H,1-6H3,(H,24,25)/t26-;25-;18-/m000/s1/i7D2,8D2,9D2,10D2,11D2,19D;6D2,7D2,8D2,9D2,10D2,18D;.
What are the key properties of (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
(2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 1386.09 g/mol, XLogP of 19.06, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 158420329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158420329 — identifiers, structure, computed properties (public domain)
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