3-[5-(1-benzofuran-2-yl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

C30H36N4O5 — CID 10744841

IUPAC3-[5-(1-benzofuran-2-yl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2cc3ccccc3o2)c1
InChIInChI=1S/C30H36N4O5/c35-28(8-7-20-9-11-31-12-10-20)34-13-3-5-22(19-34)30(38)33-25(16-29(36)37)23-14-24(18-32-17-23)27-15-21-4-1-2-6-26(21)39-27/h1-2,4,6,14-15,17-18,20,22,25,31H,3,5,7-13,16,19H2,(H,33,38)(H,36,37)
InChIKeyHGYNMCLNIZPLLT-UHFFFAOYSA-N
MW532.64 g/mol
LogP4.15
Rot. Bonds9

About 3-[5-(1-benzofuran-2-yl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

3-[5-(1-benzofuran-2-yl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 10744841) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is 3-[5-(1-benzofuran-2-yl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[5-(1-benzofuran-2-yl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
PubChem CID10744841
Molecular FormulaC30H36N4O5
Molecular Weight532.64 g/mol
Exact Mass532.27
IUPAC Name3-[5-(1-benzofuran-2-yl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2cc3ccccc3o2)c1
InChIInChI=1S/C30H36N4O5/c35-28(8-7-20-9-11-31-12-10-20)34-13-3-5-22(19-34)30(38)33-25(16-29(36)37)23-14-24(18-32-17-23)27-15-21-4-1-2-6-26(21)39-27/h1-2,4,6,14-15,17-18,20,22,25,31H,3,5,7-13,16,19H2,(H,33,38)(H,36,37)
InChIKeyHGYNMCLNIZPLLT-UHFFFAOYSA-N
XLogP4.15
TPSA124.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-benzofuran-2-yl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[5-(1-benzofuran-2-yl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (CID 10744841) is 3-[5-(1-benzofuran-2-yl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[5-(1-benzofuran-2-yl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[5-(1-benzofuran-2-yl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is O=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2cc3ccccc3o2)c1.
What is the InChIKey of 3-[5-(1-benzofuran-2-yl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is HGYNMCLNIZPLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O5/c35-28(8-7-20-9-11-31-12-10-20)34-13-3-5-22(19-34)30(38)33-25(16-29(36)37)23-14-24(18-32-17-23)27-15-21-4-1-2-6-26(21)39-27/h1-2,4,6,14-15,17-18,20,22,25,31H,3,5,7-13,16,19H2,(H,33,38)(H,36,37).
What are the key properties of 3-[5-(1-benzofuran-2-yl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
3-[5-(1-benzofuran-2-yl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 532.64 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-benzofuran-2-yl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 10744841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).