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

C30H36N4O4 — CID 10601955

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

(3S)-3-[5-(2-phenylethynyl)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 10601955) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is (3S)-3-[5-(2-phenylethynyl)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[5-(2-phenylethynyl)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
• PubChem CID: 10601955
• Molecular Formula: C30H36N4O4
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.27
• IUPAC Name: (3S)-3-[5-(2-phenylethynyl)-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(C#Cc2ccccc2)c1
• InChI: InChI=1S/C30H36N4O4/c35-28(11-10-23-12-14-31-15-13-23)34-16-4-7-25(21-34)30(38)33-27(18-29(36)37)26-17-24(19-32-20-26)9-8-22-5-2-1-3-6-22/h1-3,5-6,17,19-20,23,25,27,31H,4,7,10-16,18,21H2,(H,33,38)(H,36,37)/t25-,27+/m1/s1
• InChIKey: KEYWFOSYJDAKCT-VPUSJEBWSA-N
• XLogP: 3.13
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[5-(2-phenylethynyl)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (CID 10601955) is (3S)-3-[5-(2-phenylethynyl)-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-phenylethynyl)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?

The canonical SMILES for (3S)-3-[5-(2-phenylethynyl)-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(C#Cc2ccccc2)c1.

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

The InChIKey is KEYWFOSYJDAKCT-VPUSJEBWSA-N. The full InChI is InChI=1S/C30H36N4O4/c35-28(11-10-23-12-14-31-15-13-23)34-16-4-7-25(21-34)30(38)33-27(18-29(36)37)26-17-24(19-32-20-26)9-8-22-5-2-1-3-6-22/h1-3,5-6,17,19-20,23,25,27,31H,4,7,10-16,18,21H2,(H,33,38)(H,36,37)/t25-,27+/m1/s1.

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

(3S)-3-[5-(2-phenylethynyl)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 516.64 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[5-(2-phenylethynyl)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 10601955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).