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

C29H38N4O5 — CID 10577940

IUPAC3-[5-(2-methoxyphenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESCOc1ccccc1-c1cncc(C(CC(=O)O)NC(=O)C2CCCN(C(=O)CCC3CCNCC3)C2)c1
InChIInChI=1S/C29H38N4O5/c1-38-26-7-3-2-6-24(26)22-15-23(18-31-17-22)25(16-28(35)36)32-29(37)21-5-4-14-33(19-21)27(34)9-8-20-10-12-30-13-11-20/h2-3,6-7,15,17-18,20-21,25,30H,4-5,8-14,16,19H2,1H3,(H,32,37)(H,35,36)
InChIKeyFWUBZVPKPDMTEU-UHFFFAOYSA-N
MW522.65 g/mol
LogP3.41
Rot. Bonds10

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

3-[5-(2-methoxyphenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 10577940) has the molecular formula C29H38N4O5 and a molecular weight of 522.65 g/mol. Its IUPAC name is 3-[5-(2-methoxyphenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[5-(2-methoxyphenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
PubChem CID10577940
Molecular FormulaC29H38N4O5
Molecular Weight522.65 g/mol
Exact Mass522.28
IUPAC Name3-[5-(2-methoxyphenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESCOc1ccccc1-c1cncc(C(CC(=O)O)NC(=O)C2CCCN(C(=O)CCC3CCNCC3)C2)c1
InChIInChI=1S/C29H38N4O5/c1-38-26-7-3-2-6-24(26)22-15-23(18-31-17-22)25(16-28(35)36)32-29(37)21-5-4-14-33(19-21)27(34)9-8-20-10-12-30-13-11-20/h2-3,6-7,15,17-18,20-21,25,30H,4-5,8-14,16,19H2,1H3,(H,32,37)(H,35,36)
InChIKeyFWUBZVPKPDMTEU-UHFFFAOYSA-N
XLogP3.41
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[5-(2-methoxyphenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

(S)-3-(5-Phenyl-pyridin-3-yl)-3-{[(R)-1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 10601205
(2S)-2-[(1-acetyl-4-pyridin-3-ylpiperidine-4-carbonyl)amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid
CID 44308163
(2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[(1-methyl-4-pyridin-3-ylpiperidine-4-carbonyl)amino]propanoic acid
CID 44308174
(2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[(4-pyridin-3-yloxane-4-carbonyl)amino]propanoic acid
CID 44308491
(2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-[(2-methoxy-5-propan-2-yl-3-pyridinyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858910
(2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 140858921
(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 140859144
(2R,3R,4S)-1-Dibutylcarbamoylmethyl-2-(4-methoxy-phenyl)-4-pyridin-3-yl-pyrrolidine-3-carboxylic acid
CID 10576217
3-(5-Phenyl-pyridin-3-yl)-3-{[1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 10577095
3-[5-(3-Methoxy-phenyl)-pyridin-3-yl]-3-{[1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 10602103
(S)-3-(5-Chloro-6-methoxy-pyridin-3-yl)-3-{[(R)-1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 10624584
3-(5-Benzofuran-2-yl-pyridin-3-yl)-3-{[1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 10744841

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-methoxyphenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[5-(2-methoxyphenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (CID 10577940) is 3-[5-(2-methoxyphenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[5-(2-methoxyphenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[5-(2-methoxyphenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is COc1ccccc1-c1cncc(C(CC(=O)O)NC(=O)C2CCCN(C(=O)CCC3CCNCC3)C2)c1.
What is the InChIKey of 3-[5-(2-methoxyphenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is FWUBZVPKPDMTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O5/c1-38-26-7-3-2-6-24(26)22-15-23(18-31-17-22)25(16-28(35)36)32-29(37)21-5-4-14-33(19-21)27(34)9-8-20-10-12-30-13-11-20/h2-3,6-7,15,17-18,20-21,25,30H,4-5,8-14,16,19H2,1H3,(H,32,37)(H,35,36).
What are the key properties of 3-[5-(2-methoxyphenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
3-[5-(2-methoxyphenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 522.65 g/mol, XLogP of 3.41, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-methoxyphenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 10577940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).