4-[[2-[(3R,5R)-1-[(1R)-1-cyclopropylethyl]-3-ethyl-6-(3-fluoro-4-methylphenyl)-5-(3-methylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-2-methoxybenzoic acid

C36H41FN2O5 — CID 167510544

IUPAC4-[[2-[(3R,5R)-1-[(1R)-1-cyclopropylethyl]-3-ethyl-6-(3-fluoro-4-methylphenyl)-5-(3-methylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-2-methoxybenzoic acid
SMILESCC[C@]1(CC(=O)Nc2ccc(C(=O)O)c(OC)c2)C[C@H](c2cccc(C)c2)C(c2ccc(C)c(F)c2)N([C@H](C)C2CC2)C1=O
InChIInChI=1S/C36H41FN2O5/c1-6-36(20-32(40)38-27-14-15-28(34(41)42)31(18-27)44-5)19-29(25-9-7-8-21(2)16-25)33(26-11-10-22(3)30(37)17-26)39(35(36)43)23(4)24-12-13-24/h7-11,14-18,23-24,29,33H,6,12-13,19-20H2,1-5H3,(H,38,40)(H,41,42)/t23-,29-,33?,36-/m1/s1
InChIKeyCXMTZLKYMDSMAG-VKMHOVKGSA-N
MW600.73 g/mol
LogP7.43
Rot. Bonds10

About 4-[[2-[(3R,5R)-1-[(1R)-1-cyclopropylethyl]-3-ethyl-6-(3-fluoro-4-methylphenyl)-5-(3-methylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-2-methoxybenzoic acid

4-[[2-[(3R,5R)-1-[(1R)-1-cyclopropylethyl]-3-ethyl-6-(3-fluoro-4-methylphenyl)-5-(3-methylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-2-methoxybenzoic acid (PubChem CID 167510544) has the molecular formula C36H41FN2O5 and a molecular weight of 600.73 g/mol. Its IUPAC name is 4-[[2-[(3R,5R)-1-[(1R)-1-cyclopropylethyl]-3-ethyl-6-(3-fluoro-4-methylphenyl)-5-(3-methylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[2-[(3R,5R)-1-[(1R)-1-cyclopropylethyl]-3-ethyl-6-(3-fluoro-4-methylphenyl)-5-(3-methylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-2-methoxybenzoic acid
PubChem CID167510544
Molecular FormulaC36H41FN2O5
Molecular Weight600.73 g/mol
Exact Mass600.30
IUPAC Name4-[[2-[(3R,5R)-1-[(1R)-1-cyclopropylethyl]-3-ethyl-6-(3-fluoro-4-methylphenyl)-5-(3-methylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-2-methoxybenzoic acid
SMILESCC[C@]1(CC(=O)Nc2ccc(C(=O)O)c(OC)c2)C[C@H](c2cccc(C)c2)C(c2ccc(C)c(F)c2)N([C@H](C)C2CC2)C1=O
InChIInChI=1S/C36H41FN2O5/c1-6-36(20-32(40)38-27-14-15-28(34(41)42)31(18-27)44-5)19-29(25-9-7-8-21(2)16-25)33(26-11-10-22(3)30(37)17-26)39(35(36)43)23(4)24-12-13-24/h7-11,14-18,23-24,29,33H,6,12-13,19-20H2,1-5H3,(H,38,40)(H,41,42)/t23-,29-,33?,36-/m1/s1
InChIKeyCXMTZLKYMDSMAG-VKMHOVKGSA-N
XLogP7.43
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.73
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[2-[(3R,5R)-1-[(1R)-1-cyclopropylethyl]-3-ethyl-6-(3-fluoro-4-methylphenyl)-5-(3-methylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-2-methoxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3R,5R)-1-[(1R)-1-cyclopropylethyl]-3-ethyl-6-(3-fluoro-4-methylphenyl)-5-(3-methylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-2-methoxybenzoic acid?
The IUPAC name of 4-[[2-[(3R,5R)-1-[(1R)-1-cyclopropylethyl]-3-ethyl-6-(3-fluoro-4-methylphenyl)-5-(3-methylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-2-methoxybenzoic acid (CID 167510544) is 4-[[2-[(3R,5R)-1-[(1R)-1-cyclopropylethyl]-3-ethyl-6-(3-fluoro-4-methylphenyl)-5-(3-methylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[[2-[(3R,5R)-1-[(1R)-1-cyclopropylethyl]-3-ethyl-6-(3-fluoro-4-methylphenyl)-5-(3-methylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-2-methoxybenzoic acid?
The canonical SMILES for 4-[[2-[(3R,5R)-1-[(1R)-1-cyclopropylethyl]-3-ethyl-6-(3-fluoro-4-methylphenyl)-5-(3-methylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-2-methoxybenzoic acid is CC[C@]1(CC(=O)Nc2ccc(C(=O)O)c(OC)c2)C[C@H](c2cccc(C)c2)C(c2ccc(C)c(F)c2)N([C@H](C)C2CC2)C1=O.
What is the InChIKey of 4-[[2-[(3R,5R)-1-[(1R)-1-cyclopropylethyl]-3-ethyl-6-(3-fluoro-4-methylphenyl)-5-(3-methylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-2-methoxybenzoic acid?
The InChIKey is CXMTZLKYMDSMAG-VKMHOVKGSA-N. The full InChI is InChI=1S/C36H41FN2O5/c1-6-36(20-32(40)38-27-14-15-28(34(41)42)31(18-27)44-5)19-29(25-9-7-8-21(2)16-25)33(26-11-10-22(3)30(37)17-26)39(35(36)43)23(4)24-12-13-24/h7-11,14-18,23-24,29,33H,6,12-13,19-20H2,1-5H3,(H,38,40)(H,41,42)/t23-,29-,33?,36-/m1/s1.
What are the key properties of 4-[[2-[(3R,5R)-1-[(1R)-1-cyclopropylethyl]-3-ethyl-6-(3-fluoro-4-methylphenyl)-5-(3-methylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-2-methoxybenzoic acid?
4-[[2-[(3R,5R)-1-[(1R)-1-cyclopropylethyl]-3-ethyl-6-(3-fluoro-4-methylphenyl)-5-(3-methylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-2-methoxybenzoic acid has a molecular weight of 600.73 g/mol, XLogP of 7.43, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3R,5R)-1-[(1R)-1-cyclopropylethyl]-3-ethyl-6-(3-fluoro-4-methylphenyl)-5-(3-methylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-2-methoxybenzoic acid is sourced from PubChem (CID 167510544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).