(3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid

C26H34N4O4S — CID 10839051

IUPAC(3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1ccc(-c2ccsc2)nc1
InChIInChI=1S/C26H34N4O4S/c31-24(6-3-18-7-10-27-11-8-18)30-12-1-2-20(16-30)26(34)29-23(14-25(32)33)19-4-5-22(28-15-19)21-9-13-35-17-21/h4-5,9,13,15,17-18,20,23,27H,1-3,6-8,10-12,14,16H2,(H,29,34)(H,32,33)/t20-,23+/m1/s1
InChIKeyJSXUDXGPZPGJOP-OFNKIYASSA-N
MW498.65 g/mol
LogP3.46
Rot. Bonds9

About (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid

(3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid (PubChem CID 10839051) has the molecular formula C26H34N4O4S and a molecular weight of 498.65 g/mol. Its IUPAC name is (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid
PubChem CID10839051
Molecular FormulaC26H34N4O4S
Molecular Weight498.65 g/mol
Exact Mass498.23
IUPAC Name(3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1ccc(-c2ccsc2)nc1
InChIInChI=1S/C26H34N4O4S/c31-24(6-3-18-7-10-27-11-8-18)30-12-1-2-20(16-30)26(34)29-23(14-25(32)33)19-4-5-22(28-15-19)21-9-13-35-17-21/h4-5,9,13,15,17-18,20,23,27H,1-3,6-8,10-12,14,16H2,(H,29,34)(H,32,33)/t20-,23+/m1/s1
InChIKeyJSXUDXGPZPGJOP-OFNKIYASSA-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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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid?
The IUPAC name of (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid (CID 10839051) is (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid?
The canonical SMILES for (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid is O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1ccc(-c2ccsc2)nc1.
What is the InChIKey of (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid?
The InChIKey is JSXUDXGPZPGJOP-OFNKIYASSA-N. The full InChI is InChI=1S/C26H34N4O4S/c31-24(6-3-18-7-10-27-11-8-18)30-12-1-2-20(16-30)26(34)29-23(14-25(32)33)19-4-5-22(28-15-19)21-9-13-35-17-21/h4-5,9,13,15,17-18,20,23,27H,1-3,6-8,10-12,14,16H2,(H,29,34)(H,32,33)/t20-,23+/m1/s1.
What are the key properties of (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid?
(3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-(6-thiophen-3-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 (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid is sourced from PubChem (CID 10839051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).