(2S)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(3-morpholin-4-ylbenzoyl)amino]butanoic acid

C30H40FN5O4 — CID 146209111

IUPAC(2S)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(3-morpholin-4-ylbenzoyl)amino]butanoic acid
SMILESO=C(N[C@@H](CCN1CCC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1cccc(N2CCOCC2)c1
InChIInChI=1S/C30H40FN5O4/c31-30(12-9-24-8-7-22-5-2-13-32-27(22)33-24)11-3-14-35(21-30)15-10-26(29(38)39)34-28(37)23-4-1-6-25(20-23)36-16-18-40-19-17-36/h1,4,6-8,20,26H,2-3,5,9-19,21H2,(H,32,33)(H,34,37)(H,38,39)/t26-,30+/m0/s1
InChIKeyTZDJPOFAUKZFFS-FREGXXQWSA-N
MW553.68 g/mol
LogP3.29
Rot. Bonds10

About (2S)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(3-morpholin-4-ylbenzoyl)amino]butanoic acid

(2S)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(3-morpholin-4-ylbenzoyl)amino]butanoic acid (PubChem CID 146209111) has the molecular formula C30H40FN5O4 and a molecular weight of 553.68 g/mol. Its IUPAC name is (2S)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(3-morpholin-4-ylbenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(3-morpholin-4-ylbenzoyl)amino]butanoic acid
PubChem CID146209111
Molecular FormulaC30H40FN5O4
Molecular Weight553.68 g/mol
Exact Mass553.31
IUPAC Name(2S)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(3-morpholin-4-ylbenzoyl)amino]butanoic acid
SMILESO=C(N[C@@H](CCN1CCC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1cccc(N2CCOCC2)c1
InChIInChI=1S/C30H40FN5O4/c31-30(12-9-24-8-7-22-5-2-13-32-27(22)33-24)11-3-14-35(21-30)15-10-26(29(38)39)34-28(37)23-4-1-6-25(20-23)36-16-18-40-19-17-36/h1,4,6-8,20,26H,2-3,5,9-19,21H2,(H,32,33)(H,34,37)(H,38,39)/t26-,30+/m0/s1
InChIKeyTZDJPOFAUKZFFS-FREGXXQWSA-N
XLogP3.29
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.68
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(3-morpholin-4-ylbenzoyl)amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(3-morpholin-4-ylbenzoyl)amino]butanoic acid?
The IUPAC name of (2S)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(3-morpholin-4-ylbenzoyl)amino]butanoic acid (CID 146209111) is (2S)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(3-morpholin-4-ylbenzoyl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(3-morpholin-4-ylbenzoyl)amino]butanoic acid?
The canonical SMILES for (2S)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(3-morpholin-4-ylbenzoyl)amino]butanoic acid is O=C(N[C@@H](CCN1CCC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1cccc(N2CCOCC2)c1.
What is the InChIKey of (2S)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(3-morpholin-4-ylbenzoyl)amino]butanoic acid?
The InChIKey is TZDJPOFAUKZFFS-FREGXXQWSA-N. The full InChI is InChI=1S/C30H40FN5O4/c31-30(12-9-24-8-7-22-5-2-13-32-27(22)33-24)11-3-14-35(21-30)15-10-26(29(38)39)34-28(37)23-4-1-6-25(20-23)36-16-18-40-19-17-36/h1,4,6-8,20,26H,2-3,5,9-19,21H2,(H,32,33)(H,34,37)(H,38,39)/t26-,30+/m0/s1.
What are the key properties of (2S)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(3-morpholin-4-ylbenzoyl)amino]butanoic acid?
(2S)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(3-morpholin-4-ylbenzoyl)amino]butanoic acid has a molecular weight of 553.68 g/mol, XLogP of 3.29, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(3-morpholin-4-ylbenzoyl)amino]butanoic acid is sourced from PubChem (CID 146209111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).