(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

C27H34ClNO4 — CID 158420330

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
SMILES[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]
InChIInChI=1S/C27H34ClNO4/c1-16-22(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/h11-14,18,25H,6-10,15H2,1-5H3,(H,31,32)/t25-/m0/s1/i6D2,7D2,8D2,9D2,10D2,18D
InChIKeyCHSHWJQWKYXDIG-JZINJPCESA-N
MW483.09 g/mol
LogP7.11
Rot. Bonds7

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

(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 (PubChem CID 158420330) has the molecular formula C27H34ClNO4 and a molecular weight of 483.09 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.

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
PubChem CID158420330
Molecular FormulaC27H34ClNO4
Molecular Weight483.09 g/mol
Exact Mass482.29
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
SMILES[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]
InChIInChI=1S/C27H34ClNO4/c1-16-22(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/h11-14,18,25H,6-10,15H2,1-5H3,(H,31,32)/t25-/m0/s1/i6D2,7D2,8D2,9D2,10D2,18D
InChIKeyCHSHWJQWKYXDIG-JZINJPCESA-N
XLogP7.11
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.09
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

2-[4-(4-chlorophenyl)-1-(2-hydroxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71576193
2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71576042
(2S)-2-[4-(4-chlorophenyl)-1-[(4,4-dimethyloxetan-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 142730185
(2S)-2-[4-(4-chlorophenyl)-6-[(3,3-dimethylbutanoylamino)methyl]-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 59578472
(2S)-2-[4-(4-chlorophenyl)-1-(cyclohexylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71576409
2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71576113
methyl (2S)-2-[6-(aminomethyl)-4-(4-chlorophenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 59578488
(2S)-2-[4-(4-chlorophenyl)-1-[(6-fluoro-3-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71576602
(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 142730179
2-[4-(4-chlorophenyl)-6-(1-ethylbenzimidazol-2-yl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 75282500
1-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 90380129
2-[5-bromo-2,6-dimethyl-4-(4-methylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126601977

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?
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 (CID 158420330) 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.
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?
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 is [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].
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?
The InChIKey is CHSHWJQWKYXDIG-JZINJPCESA-N. The full InChI is InChI=1S/C27H34ClNO4/c1-16-22(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/h11-14,18,25H,6-10,15H2,1-5H3,(H,31,32)/t25-/m0/s1/i6D2,7D2,8D2,9D2,10D2,18D.
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?
(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 has a molecular weight of 483.09 g/mol, XLogP of 7.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 158420330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).