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

C26H33FN4O3 — CID 146208947

IUPAC(2S)-2-benzamido-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid
SMILESO=C(N[C@@H](CCN1CCC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1ccccc1
InChIInChI=1S/C26H33FN4O3/c27-26(14-11-21-10-9-19-8-4-15-28-23(19)29-21)13-5-16-31(18-26)17-12-22(25(33)34)30-24(32)20-6-2-1-3-7-20/h1-3,6-7,9-10,22H,4-5,8,11-18H2,(H,28,29)(H,30,32)(H,33,34)/t22-,26+/m0/s1
InChIKeyFSUAZRATRWEDPQ-BKMJKUGQSA-N
MW468.57 g/mol
LogP3.45
Rot. Bonds9

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

(2S)-2-benzamido-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid (PubChem CID 146208947) has the molecular formula C26H33FN4O3 and a molecular weight of 468.57 g/mol. Its IUPAC name is (2S)-2-benzamido-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-benzamido-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid
PubChem CID146208947
Molecular FormulaC26H33FN4O3
Molecular Weight468.57 g/mol
Exact Mass468.25
IUPAC Name(2S)-2-benzamido-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid
SMILESO=C(N[C@@H](CCN1CCC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1ccccc1
InChIInChI=1S/C26H33FN4O3/c27-26(14-11-21-10-9-19-8-4-15-28-23(19)29-21)13-5-16-31(18-26)17-12-22(25(33)34)30-24(32)20-6-2-1-3-7-20/h1-3,6-7,9-10,22H,4-5,8,11-18H2,(H,28,29)(H,30,32)(H,33,34)/t22-,26+/m0/s1
InChIKeyFSUAZRATRWEDPQ-BKMJKUGQSA-N
XLogP3.45
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzamido-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid?
The IUPAC name of (2S)-2-benzamido-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid (CID 146208947) is (2S)-2-benzamido-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid.
What is the SMILES notation for (2S)-2-benzamido-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid?
The canonical SMILES for (2S)-2-benzamido-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid is O=C(N[C@@H](CCN1CCC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-benzamido-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid?
The InChIKey is FSUAZRATRWEDPQ-BKMJKUGQSA-N. The full InChI is InChI=1S/C26H33FN4O3/c27-26(14-11-21-10-9-19-8-4-15-28-23(19)29-21)13-5-16-31(18-26)17-12-22(25(33)34)30-24(32)20-6-2-1-3-7-20/h1-3,6-7,9-10,22H,4-5,8,11-18H2,(H,28,29)(H,30,32)(H,33,34)/t22-,26+/m0/s1.
What are the key properties of (2S)-2-benzamido-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid?
(2S)-2-benzamido-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid has a molecular weight of 468.57 g/mol, XLogP of 3.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzamido-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid is sourced from PubChem (CID 146208947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).