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

C28H36N4O4 — CID 10601205

IUPAC(3S)-3-(5-phenyl-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(-c2ccccc2)c1
InChIInChI=1S/C28H36N4O4/c33-26(9-8-20-10-12-29-13-11-20)32-14-4-7-22(19-32)28(36)31-25(16-27(34)35)24-15-23(17-30-18-24)21-5-2-1-3-6-21/h1-3,5-6,15,17-18,20,22,25,29H,4,7-14,16,19H2,(H,31,36)(H,34,35)/t22-,25+/m1/s1
InChIKeyURUQCDJWYNLAGR-RDGATRHJSA-N
MW492.62 g/mol
LogP3.40
Rot. Bonds9

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

(3S)-3-(5-phenyl-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 10601205) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is (3S)-3-(5-phenyl-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(5-phenyl-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
PubChem CID10601205
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Name(3S)-3-(5-phenyl-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(-c2ccccc2)c1
InChIInChI=1S/C28H36N4O4/c33-26(9-8-20-10-12-29-13-11-20)32-14-4-7-22(19-32)28(36)31-25(16-27(34)35)24-15-23(17-30-18-24)21-5-2-1-3-6-21/h1-3,5-6,15,17-18,20,22,25,29H,4,7-14,16,19H2,(H,31,36)(H,34,35)/t22-,25+/m1/s1
InChIKeyURUQCDJWYNLAGR-RDGATRHJSA-N
XLogP3.40
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(5-phenyl-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(5-phenyl-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (CID 10601205) is (3S)-3-(5-phenyl-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(5-phenyl-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(5-phenyl-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(-c2ccccc2)c1.
What is the InChIKey of (3S)-3-(5-phenyl-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is URUQCDJWYNLAGR-RDGATRHJSA-N. The full InChI is InChI=1S/C28H36N4O4/c33-26(9-8-20-10-12-29-13-11-20)32-14-4-7-22(19-32)28(36)31-25(16-27(34)35)24-15-23(17-30-18-24)21-5-2-1-3-6-21/h1-3,5-6,15,17-18,20,22,25,29H,4,7-14,16,19H2,(H,31,36)(H,34,35)/t22-,25+/m1/s1.
What are the key properties of (3S)-3-(5-phenyl-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
(3S)-3-(5-phenyl-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 492.62 g/mol, XLogP of 3.40, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(5-phenyl-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 10601205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).