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

C22H31ClN4O4 — CID 10527580

IUPAC(3S)-3-(6-chloro-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)c1ccc(Cl)nc1
InChIInChI=1S/C22H31ClN4O4/c23-19-5-4-16(13-25-19)18(12-21(29)30)26-22(31)17-2-1-11-27(14-17)20(28)6-3-15-7-9-24-10-8-15/h4-5,13,15,17-18,24H,1-3,6-12,14H2,(H,26,31)(H,29,30)/t17-,18+/m1/s1
InChIKeyAQNSLCJLLMFYBT-MSOLQXFVSA-N
MW450.97 g/mol
LogP2.39
Rot. Bonds8

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

(3S)-3-(6-chloro-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 10527580) has the molecular formula C22H31ClN4O4 and a molecular weight of 450.97 g/mol. Its IUPAC name is (3S)-3-(6-chloro-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(6-chloro-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
PubChem CID10527580
Molecular FormulaC22H31ClN4O4
Molecular Weight450.97 g/mol
Exact Mass450.20
IUPAC Name(3S)-3-(6-chloro-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)c1ccc(Cl)nc1
InChIInChI=1S/C22H31ClN4O4/c23-19-5-4-16(13-25-19)18(12-21(29)30)26-22(31)17-2-1-11-27(14-17)20(28)6-3-15-7-9-24-10-8-15/h4-5,13,15,17-18,24H,1-3,6-12,14H2,(H,26,31)(H,29,30)/t17-,18+/m1/s1
InChIKeyAQNSLCJLLMFYBT-MSOLQXFVSA-N
XLogP2.39
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

Elarofiban anhydrous
CID 216230
(S)-3-(6-Methyl-pyridin-3-yl)-3-{[(R)-1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 10598742
(S)-3-(5-Phenylethynyl-pyridin-3-yl)-3-{[(R)-1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 10601955
(S)-3-(5-Phenethyl-pyridin-3-yl)-3-{[(R)-1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 10720773
(S)-3-(5-Bromo-pyridin-3-yl)-3-{[(R)-1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 10838945
(R)-3-{[(R)-1-(3-Piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-3-pyridin-3-yl-propionic acid
CID 44366077
Elarofiban
CID 216231
(S)-3-{2-[(R)-2-Oxo-3-(2-piperidin-4-yl-ethyl)-piperidin-1-yl]-acetylamino}-3-pyridin-3-yl-propionic acid
CID 9953718
(S)-3-{[(R)-1-((E)-3-Piperidin-4-yl-acryloyl)-piperidine-3-carbonyl]-amino}-3-pyridin-3-yl-propionic acid
CID 10525856
(S)-3-(5,6-Dichloro-pyridin-3-yl)-3-{[(R)-1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 10600933
(S)-3-(5-Phenyl-pyridin-3-yl)-3-{[(R)-1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 10601205
(S)-3-{[(R)-1-((E)-3-Piperidin-4-yl-acryloyl)-pyrrolidine-3-carbonyl]-amino}-3-pyridin-3-yl-propionic acid
CID 10644680

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(6-chloro-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(6-chloro-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (CID 10527580) is (3S)-3-(6-chloro-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(6-chloro-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(6-chloro-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)c1ccc(Cl)nc1.
What is the InChIKey of (3S)-3-(6-chloro-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is AQNSLCJLLMFYBT-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H31ClN4O4/c23-19-5-4-16(13-25-19)18(12-21(29)30)26-22(31)17-2-1-11-27(14-17)20(28)6-3-15-7-9-24-10-8-15/h4-5,13,15,17-18,24H,1-3,6-12,14H2,(H,26,31)(H,29,30)/t17-,18+/m1/s1.
What are the key properties of (3S)-3-(6-chloro-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
(3S)-3-(6-chloro-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 450.97 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(6-chloro-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 10527580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).