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

C29H39FN4O5 — CID 146208925

IUPAC(2S)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[[3-(2-methoxyethoxy)benzoyl]amino]butanoic acid
SMILESCOCCOc1cccc(C(=O)N[C@@H](CCN2CCC[C@@](F)(CCc3ccc4c(n3)NCCC4)C2)C(=O)O)c1
InChIInChI=1S/C29H39FN4O5/c1-38-17-18-39-24-7-2-5-22(19-24)27(35)33-25(28(36)37)11-16-34-15-4-12-29(30,20-34)13-10-23-9-8-21-6-3-14-31-26(21)32-23/h2,5,7-9,19,25H,3-4,6,10-18,20H2,1H3,(H,31,32)(H,33,35)(H,36,37)/t25-,29+/m0/s1
InChIKeyQKCVLINUINOYEY-ABYGYWHVSA-N
MW542.65 g/mol
LogP3.47
Rot. Bonds13

About (2S)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[[3-(2-methoxyethoxy)benzoyl]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-(2-methoxyethoxy)benzoyl]amino]butanoic acid (PubChem CID 146208925) has the molecular formula C29H39FN4O5 and a molecular weight of 542.65 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-(2-methoxyethoxy)benzoyl]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-(2-methoxyethoxy)benzoyl]amino]butanoic acid
PubChem CID146208925
Molecular FormulaC29H39FN4O5
Molecular Weight542.65 g/mol
Exact Mass542.29
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-(2-methoxyethoxy)benzoyl]amino]butanoic acid
SMILESCOCCOc1cccc(C(=O)N[C@@H](CCN2CCC[C@@](F)(CCc3ccc4c(n3)NCCC4)C2)C(=O)O)c1
InChIInChI=1S/C29H39FN4O5/c1-38-17-18-39-24-7-2-5-22(19-24)27(35)33-25(28(36)37)11-16-34-15-4-12-29(30,20-34)13-10-23-9-8-21-6-3-14-31-26(21)32-23/h2,5,7-9,19,25H,3-4,6,10-18,20H2,1H3,(H,31,32)(H,33,35)(H,36,37)/t25-,29+/m0/s1
InChIKeyQKCVLINUINOYEY-ABYGYWHVSA-N
XLogP3.47
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.65
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[[3-(2-methoxyethoxy)benzoyl]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-(2-methoxyethoxy)benzoyl]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-(2-methoxyethoxy)benzoyl]amino]butanoic acid (CID 146208925) is (2S)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[[3-(2-methoxyethoxy)benzoyl]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-(2-methoxyethoxy)benzoyl]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-(2-methoxyethoxy)benzoyl]amino]butanoic acid is COCCOc1cccc(C(=O)N[C@@H](CCN2CCC[C@@](F)(CCc3ccc4c(n3)NCCC4)C2)C(=O)O)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-(2-methoxyethoxy)benzoyl]amino]butanoic acid?
The InChIKey is QKCVLINUINOYEY-ABYGYWHVSA-N. The full InChI is InChI=1S/C29H39FN4O5/c1-38-17-18-39-24-7-2-5-22(19-24)27(35)33-25(28(36)37)11-16-34-15-4-12-29(30,20-34)13-10-23-9-8-21-6-3-14-31-26(21)32-23/h2,5,7-9,19,25H,3-4,6,10-18,20H2,1H3,(H,31,32)(H,33,35)(H,36,37)/t25-,29+/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-(2-methoxyethoxy)benzoyl]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-(2-methoxyethoxy)benzoyl]amino]butanoic acid has a molecular weight of 542.65 g/mol, XLogP of 3.47, 13 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-(2-methoxyethoxy)benzoyl]amino]butanoic acid is sourced from PubChem (CID 146208925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).