(2S)-2-[5-[5-[2-(3,4-dimethylphenoxy)ethyl-methylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C35H48N4O4 — CID 146277455

IUPAC(2S)-2-[5-[5-[2-(3,4-dimethylphenoxy)ethyl-methylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(OCCN(C)c2ccc(-c3cnc(C)c([C@H](OC(C)(C)C)C(=O)O)c3N3CCC(C)(C)CC3)nc2)cc1C
InChIInChI=1S/C35H48N4O4/c1-23-10-12-27(20-24(23)2)42-19-18-38(9)26-11-13-29(37-21-26)28-22-36-25(3)30(32(33(40)41)43-34(4,5)6)31(28)39-16-14-35(7,8)15-17-39/h10-13,20-22,32H,14-19H2,1-9H3,(H,40,41)/t32-/m0/s1
InChIKeyGXTLSRCUASJGCY-YTTGMZPUSA-N
MW588.79 g/mol
LogP7.15
Rot. Bonds10

About (2S)-2-[5-[5-[2-(3,4-dimethylphenoxy)ethyl-methylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[5-[5-[2-(3,4-dimethylphenoxy)ethyl-methylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 146277455) has the molecular formula C35H48N4O4 and a molecular weight of 588.79 g/mol. Its IUPAC name is (2S)-2-[5-[5-[2-(3,4-dimethylphenoxy)ethyl-methylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[5-[5-[2-(3,4-dimethylphenoxy)ethyl-methylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID146277455
Molecular FormulaC35H48N4O4
Molecular Weight588.79 g/mol
Exact Mass588.37
IUPAC Name(2S)-2-[5-[5-[2-(3,4-dimethylphenoxy)ethyl-methylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(OCCN(C)c2ccc(-c3cnc(C)c([C@H](OC(C)(C)C)C(=O)O)c3N3CCC(C)(C)CC3)nc2)cc1C
InChIInChI=1S/C35H48N4O4/c1-23-10-12-27(20-24(23)2)42-19-18-38(9)26-11-13-29(37-21-26)28-22-36-25(3)30(32(33(40)41)43-34(4,5)6)31(28)39-16-14-35(7,8)15-17-39/h10-13,20-22,32H,14-19H2,1-9H3,(H,40,41)/t32-/m0/s1
InChIKeyGXTLSRCUASJGCY-YTTGMZPUSA-N
XLogP7.15
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.79
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[5-[5-[2-(3,4-dimethylphenoxy)ethyl-methylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[5-[2-(3,4-dimethylphenoxy)ethyl-methylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[5-[5-[2-(3,4-dimethylphenoxy)ethyl-methylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 146277455) is (2S)-2-[5-[5-[2-(3,4-dimethylphenoxy)ethyl-methylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[5-[5-[2-(3,4-dimethylphenoxy)ethyl-methylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[5-[5-[2-(3,4-dimethylphenoxy)ethyl-methylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(OCCN(C)c2ccc(-c3cnc(C)c([C@H](OC(C)(C)C)C(=O)O)c3N3CCC(C)(C)CC3)nc2)cc1C.
What is the InChIKey of (2S)-2-[5-[5-[2-(3,4-dimethylphenoxy)ethyl-methylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is GXTLSRCUASJGCY-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H48N4O4/c1-23-10-12-27(20-24(23)2)42-19-18-38(9)26-11-13-29(37-21-26)28-22-36-25(3)30(32(33(40)41)43-34(4,5)6)31(28)39-16-14-35(7,8)15-17-39/h10-13,20-22,32H,14-19H2,1-9H3,(H,40,41)/t32-/m0/s1.
What are the key properties of (2S)-2-[5-[5-[2-(3,4-dimethylphenoxy)ethyl-methylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[5-[5-[2-(3,4-dimethylphenoxy)ethyl-methylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 588.79 g/mol, XLogP of 7.15, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[5-[2-(3,4-dimethylphenoxy)ethyl-methylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 146277455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).