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

C22H31BrN4O4 — CID 10838945

IUPAC(3S)-3-(5-bromo-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(Br)c1
InChIInChI=1S/C22H31BrN4O4/c23-18-10-17(12-25-13-18)19(11-21(29)30)26-22(31)16-2-1-9-27(14-16)20(28)4-3-15-5-7-24-8-6-15/h10,12-13,15-16,19,24H,1-9,11,14H2,(H,26,31)(H,29,30)/t16-,19+/m1/s1
InChIKeyZCBCTVUDWUBKKH-APWZRJJASA-N
MW495.42 g/mol
LogP2.49
Rot. Bonds8

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

(3S)-3-(5-bromo-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 10838945) has the molecular formula C22H31BrN4O4 and a molecular weight of 495.42 g/mol. Its IUPAC name is (3S)-3-(5-bromo-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(5-bromo-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
PubChem CID10838945
Molecular FormulaC22H31BrN4O4
Molecular Weight495.42 g/mol
Exact Mass494.15
IUPAC Name(3S)-3-(5-bromo-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(Br)c1
InChIInChI=1S/C22H31BrN4O4/c23-18-10-17(12-25-13-18)19(11-21(29)30)26-22(31)16-2-1-9-27(14-16)20(28)4-3-15-5-7-24-8-6-15/h10,12-13,15-16,19,24H,1-9,11,14H2,(H,26,31)(H,29,30)/t16-,19+/m1/s1
InChIKeyZCBCTVUDWUBKKH-APWZRJJASA-N
XLogP2.49
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.42
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(5-bromo-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(5-bromo-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (CID 10838945) is (3S)-3-(5-bromo-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(5-bromo-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(5-bromo-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(Br)c1.
What is the InChIKey of (3S)-3-(5-bromo-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is ZCBCTVUDWUBKKH-APWZRJJASA-N. The full InChI is InChI=1S/C22H31BrN4O4/c23-18-10-17(12-25-13-18)19(11-21(29)30)26-22(31)16-2-1-9-27(14-16)20(28)4-3-15-5-7-24-8-6-15/h10,12-13,15-16,19,24H,1-9,11,14H2,(H,26,31)(H,29,30)/t16-,19+/m1/s1.
What are the key properties of (3S)-3-(5-bromo-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
(3S)-3-(5-bromo-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 495.42 g/mol, XLogP of 2.49, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(5-bromo-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 10838945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).