(3S)-3-[5-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

C28H43FN4O7 — CID 71609421

About (3S)-3-[5-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

(3S)-3-[5-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 71609421) has the molecular formula C28H43FN4O7 and a molecular weight of 566.67 g/mol. Its IUPAC name is (3S)-3-[5-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[5-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
• PubChem CID: 71609421
• Molecular Formula: C28H43FN4O7
• Molecular Weight: 566.67 g/mol
• Exact Mass: 566.31
• IUPAC Name: (3S)-3-[5-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
• SMILES: O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(OCCOCCOCCF)c1
• InChI: InChI=1S/C28H43FN4O7/c29-7-11-38-12-13-39-14-15-40-24-16-23(18-31-19-24)25(17-27(35)36)32-28(37)22-2-1-10-33(20-22)26(34)4-3-21-5-8-30-9-6-21/h16,18-19,21-22,25,30H,1-15,17,20H2,(H,32,37)(H,35,36)/t22-,25+/m1/s1
• InChIKey: TXXFSQAOZCGSGM-RDGATRHJSA-N
• XLogP: 2.11
• TPSA: 139.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.67
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?

The IUPAC name of (3S)-3-[5-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (CID 71609421) is (3S)-3-[5-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for (3S)-3-[5-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?

The canonical SMILES for (3S)-3-[5-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(OCCOCCOCCF)c1.

What is the InChIKey of (3S)-3-[5-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?

The InChIKey is TXXFSQAOZCGSGM-RDGATRHJSA-N. The full InChI is InChI=1S/C28H43FN4O7/c29-7-11-38-12-13-39-14-15-40-24-16-23(18-31-19-24)25(17-27(35)36)32-28(37)22-2-1-10-33(20-22)26(34)4-3-21-5-8-30-9-6-21/h16,18-19,21-22,25,30H,1-15,17,20H2,(H,32,37)(H,35,36)/t22-,25+/m1/s1.

What are the key properties of (3S)-3-[5-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?

(3S)-3-[5-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 566.67 g/mol, XLogP of 2.11, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[5-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71609421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).