(2S)-2-[4,7-dimethyl-2-[(3R)-3-methylmorpholine-4-carbonyl]-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C29H38N2O5 — CID 118648413

IUPAC(2S)-2-[4,7-dimethyl-2-[(3R)-3-methylmorpholine-4-carbonyl]-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)CN(C(=O)N2CCOC[C@H]2C)C3)cc1
InChIInChI=1S/C29H38N2O5/c1-17-8-10-21(11-9-17)24-19(3)22-14-30(28(34)31-12-13-35-16-18(31)2)15-23(22)20(4)25(24)26(27(32)33)36-29(5,6)7/h8-11,18,26H,12-16H2,1-7H3,(H,32,33)/t18-,26+/m1/s1
InChIKeyIXEAYIMQILWNDF-DWXRJYCRSA-N
MW494.63 g/mol
LogP5.38
Rot. Bonds4

About (2S)-2-[4,7-dimethyl-2-[(3R)-3-methylmorpholine-4-carbonyl]-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4,7-dimethyl-2-[(3R)-3-methylmorpholine-4-carbonyl]-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118648413) has the molecular formula C29H38N2O5 and a molecular weight of 494.63 g/mol. Its IUPAC name is (2S)-2-[4,7-dimethyl-2-[(3R)-3-methylmorpholine-4-carbonyl]-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4,7-dimethyl-2-[(3R)-3-methylmorpholine-4-carbonyl]-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118648413
Molecular FormulaC29H38N2O5
Molecular Weight494.63 g/mol
Exact Mass494.28
IUPAC Name(2S)-2-[4,7-dimethyl-2-[(3R)-3-methylmorpholine-4-carbonyl]-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)CN(C(=O)N2CCOC[C@H]2C)C3)cc1
InChIInChI=1S/C29H38N2O5/c1-17-8-10-21(11-9-17)24-19(3)22-14-30(28(34)31-12-13-35-16-18(31)2)15-23(22)20(4)25(24)26(27(32)33)36-29(5,6)7/h8-11,18,26H,12-16H2,1-7H3,(H,32,33)/t18-,26+/m1/s1
InChIKeyIXEAYIMQILWNDF-DWXRJYCRSA-N
XLogP5.38
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[4,7-dimethyl-2-[(3R)-3-methylmorpholine-4-carbonyl]-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-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-[4,7-dimethyl-2-[(3R)-3-methylmorpholine-4-carbonyl]-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4,7-dimethyl-2-[(3R)-3-methylmorpholine-4-carbonyl]-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118648413) is (2S)-2-[4,7-dimethyl-2-[(3R)-3-methylmorpholine-4-carbonyl]-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4,7-dimethyl-2-[(3R)-3-methylmorpholine-4-carbonyl]-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4,7-dimethyl-2-[(3R)-3-methylmorpholine-4-carbonyl]-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)CN(C(=O)N2CCOC[C@H]2C)C3)cc1.
What is the InChIKey of (2S)-2-[4,7-dimethyl-2-[(3R)-3-methylmorpholine-4-carbonyl]-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is IXEAYIMQILWNDF-DWXRJYCRSA-N. The full InChI is InChI=1S/C29H38N2O5/c1-17-8-10-21(11-9-17)24-19(3)22-14-30(28(34)31-12-13-35-16-18(31)2)15-23(22)20(4)25(24)26(27(32)33)36-29(5,6)7/h8-11,18,26H,12-16H2,1-7H3,(H,32,33)/t18-,26+/m1/s1.
What are the key properties of (2S)-2-[4,7-dimethyl-2-[(3R)-3-methylmorpholine-4-carbonyl]-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4,7-dimethyl-2-[(3R)-3-methylmorpholine-4-carbonyl]-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 494.63 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4,7-dimethyl-2-[(3R)-3-methylmorpholine-4-carbonyl]-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118648413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).