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

C24H32N4O4 — CID 10789240

IUPAC(3S)-3-(5-ethynyl-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESC#Cc1cncc([C@H](CC(=O)O)NC(=O)[C@@H]2CCCN(C(=O)CCC3CCNCC3)C2)c1
InChIInChI=1S/C24H32N4O4/c1-2-17-12-20(15-26-14-17)21(13-23(30)31)27-24(32)19-4-3-11-28(16-19)22(29)6-5-18-7-9-25-10-8-18/h1,12,14-15,18-19,21,25H,3-11,13,16H2,(H,27,32)(H,30,31)/t19-,21+/m1/s1
InChIKeyTZYPGXPOZINIRX-CTNGQTDRSA-N
MW440.54 g/mol
LogP1.71
Rot. Bonds8

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

(3S)-3-(5-ethynyl-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 10789240) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is (3S)-3-(5-ethynyl-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(5-ethynyl-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
PubChem CID10789240
Molecular FormulaC24H32N4O4
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC Name(3S)-3-(5-ethynyl-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESC#Cc1cncc([C@H](CC(=O)O)NC(=O)[C@@H]2CCCN(C(=O)CCC3CCNCC3)C2)c1
InChIInChI=1S/C24H32N4O4/c1-2-17-12-20(15-26-14-17)21(13-23(30)31)27-24(32)19-4-3-11-28(16-19)22(29)6-5-18-7-9-25-10-8-18/h1,12,14-15,18-19,21,25H,3-11,13,16H2,(H,27,32)(H,30,31)/t19-,21+/m1/s1
InChIKeyTZYPGXPOZINIRX-CTNGQTDRSA-N
XLogP1.71
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(5-ethynyl-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(5-ethynyl-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (CID 10789240) is (3S)-3-(5-ethynyl-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(5-ethynyl-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(5-ethynyl-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is C#Cc1cncc([C@H](CC(=O)O)NC(=O)[C@@H]2CCCN(C(=O)CCC3CCNCC3)C2)c1.
What is the InChIKey of (3S)-3-(5-ethynyl-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is TZYPGXPOZINIRX-CTNGQTDRSA-N. The full InChI is InChI=1S/C24H32N4O4/c1-2-17-12-20(15-26-14-17)21(13-23(30)31)27-24(32)19-4-3-11-28(16-19)22(29)6-5-18-7-9-25-10-8-18/h1,12,14-15,18-19,21,25H,3-11,13,16H2,(H,27,32)(H,30,31)/t19-,21+/m1/s1.
What are the key properties of (3S)-3-(5-ethynyl-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
(3S)-3-(5-ethynyl-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 440.54 g/mol, XLogP of 1.71, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(5-ethynyl-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 10789240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).