3-[5-(3-aminophenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

C28H37N5O4 — CID 10601709

IUPAC3-[5-(3-aminophenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESNc1cccc(-c2cncc(C(CC(=O)O)NC(=O)C3CCCN(C(=O)CCC4CCNCC4)C3)c2)c1
InChIInChI=1S/C28H37N5O4/c29-24-5-1-3-20(14-24)22-13-23(17-31-16-22)25(15-27(35)36)32-28(37)21-4-2-12-33(18-21)26(34)7-6-19-8-10-30-11-9-19/h1,3,5,13-14,16-17,19,21,25,30H,2,4,6-12,15,18,29H2,(H,32,37)(H,35,36)
InChIKeyGHKOZFUXJGLMAL-UHFFFAOYSA-N
MW507.64 g/mol
LogP2.98
Rot. Bonds9

About 3-[5-(3-aminophenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

3-[5-(3-aminophenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 10601709) has the molecular formula C28H37N5O4 and a molecular weight of 507.64 g/mol. Its IUPAC name is 3-[5-(3-aminophenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[5-(3-aminophenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
PubChem CID10601709
Molecular FormulaC28H37N5O4
Molecular Weight507.64 g/mol
Exact Mass507.28
IUPAC Name3-[5-(3-aminophenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESNc1cccc(-c2cncc(C(CC(=O)O)NC(=O)C3CCCN(C(=O)CCC4CCNCC4)C3)c2)c1
InChIInChI=1S/C28H37N5O4/c29-24-5-1-3-20(14-24)22-13-23(17-31-16-22)25(15-27(35)36)32-28(37)21-4-2-12-33(18-21)26(34)7-6-19-8-10-30-11-9-19/h1,3,5,13-14,16-17,19,21,25,30H,2,4,6-12,15,18,29H2,(H,32,37)(H,35,36)
InChIKeyGHKOZFUXJGLMAL-UHFFFAOYSA-N
XLogP2.98
TPSA137.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-aminophenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[5-(3-aminophenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (CID 10601709) is 3-[5-(3-aminophenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[5-(3-aminophenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[5-(3-aminophenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is Nc1cccc(-c2cncc(C(CC(=O)O)NC(=O)C3CCCN(C(=O)CCC4CCNCC4)C3)c2)c1.
What is the InChIKey of 3-[5-(3-aminophenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is GHKOZFUXJGLMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O4/c29-24-5-1-3-20(14-24)22-13-23(17-31-16-22)25(15-27(35)36)32-28(37)21-4-2-12-33(18-21)26(34)7-6-19-8-10-30-11-9-19/h1,3,5,13-14,16-17,19,21,25,30H,2,4,6-12,15,18,29H2,(H,32,37)(H,35,36).
What are the key properties of 3-[5-(3-aminophenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
3-[5-(3-aminophenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 507.64 g/mol, XLogP of 2.98, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-aminophenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 10601709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).