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

C26H34N4O4S — CID 10577279

IUPAC3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-(5-thiophen-2-yl-3-pyridinyl)propanoic acid
SMILESO=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2cccs2)c1
InChIInChI=1S/C26H34N4O4S/c31-24(6-5-18-7-9-27-10-8-18)30-11-1-3-19(17-30)26(34)29-22(14-25(32)33)20-13-21(16-28-15-20)23-4-2-12-35-23/h2,4,12-13,15-16,18-19,22,27H,1,3,5-11,14,17H2,(H,29,34)(H,32,33)
InChIKeyZMNAHKMVEDGEFB-UHFFFAOYSA-N
MW498.65 g/mol
LogP3.46
Rot. Bonds9

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

3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-(5-thiophen-2-yl-3-pyridinyl)propanoic acid (PubChem CID 10577279) has the molecular formula C26H34N4O4S and a molecular weight of 498.65 g/mol. Its IUPAC name is 3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-(5-thiophen-2-yl-3-pyridinyl)propanoic acid.

Molecular Properties

Compound Name3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-(5-thiophen-2-yl-3-pyridinyl)propanoic acid
PubChem CID10577279
Molecular FormulaC26H34N4O4S
Molecular Weight498.65 g/mol
Exact Mass498.23
IUPAC Name3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-(5-thiophen-2-yl-3-pyridinyl)propanoic acid
SMILESO=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2cccs2)c1
InChIInChI=1S/C26H34N4O4S/c31-24(6-5-18-7-9-27-10-8-18)30-11-1-3-19(17-30)26(34)29-22(14-25(32)33)20-13-21(16-28-15-20)23-4-2-12-35-23/h2,4,12-13,15-16,18-19,22,27H,1,3,5-11,14,17H2,(H,29,34)(H,32,33)
InChIKeyZMNAHKMVEDGEFB-UHFFFAOYSA-N
XLogP3.46
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-[5-(2-phenylethynyl)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 10601955
3-[5-[4-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 78132033
3-[5-(4-cyano-3-fluorophenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 78055518
3-[5-(2-fluoroethoxy)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 144529389
(3R)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-quinolin-3-ylpropanoic acid
CID 10719036
3-[5-[2-[3-(2-fluoroethoxy)phenyl]ethyl]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 144529366
3-[5-[(E)-2-[3-(2-fluoroethoxy)phenyl]ethenyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 144529363
3-[5-[2-(3-ethoxyphenyl)ethynyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 144529372
3-[3-(2-fluoroethoxy)phenyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 78132070
tert-butyl 3-(5-phenylmethoxy-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate
CID 174826938
4-[3-[(3R)-3-[[1-[5-(2-hydroxyphenyl)-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid
CID 71259014
(3S)-3-[4-(2-iodoethoxy)phenyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 130369400

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-(5-thiophen-2-yl-3-pyridinyl)propanoic acid?
The IUPAC name of 3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-(5-thiophen-2-yl-3-pyridinyl)propanoic acid (CID 10577279) is 3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-(5-thiophen-2-yl-3-pyridinyl)propanoic acid.
What is the SMILES notation for 3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-(5-thiophen-2-yl-3-pyridinyl)propanoic acid?
The canonical SMILES for 3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-(5-thiophen-2-yl-3-pyridinyl)propanoic acid is O=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2cccs2)c1.
What is the InChIKey of 3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-(5-thiophen-2-yl-3-pyridinyl)propanoic acid?
The InChIKey is ZMNAHKMVEDGEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4S/c31-24(6-5-18-7-9-27-10-8-18)30-11-1-3-19(17-30)26(34)29-22(14-25(32)33)20-13-21(16-28-15-20)23-4-2-12-35-23/h2,4,12-13,15-16,18-19,22,27H,1,3,5-11,14,17H2,(H,29,34)(H,32,33).
What are the key properties of 3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-(5-thiophen-2-yl-3-pyridinyl)propanoic acid?
3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-(5-thiophen-2-yl-3-pyridinyl)propanoic acid has a molecular weight of 498.65 g/mol, XLogP of 3.46, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-(5-thiophen-2-yl-3-pyridinyl)propanoic acid is sourced from PubChem (CID 10577279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).