(3S)-5-oxo-5-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]-3-[5-(4-propoxyphenyl)-3-pyridinyl]pentanoic acid

C32H43N3O5 — CID 148728264

About (3S)-5-oxo-5-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]-3-[5-(4-propoxyphenyl)-3-pyridinyl]pentanoic acid

(3S)-5-oxo-5-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]-3-[5-(4-propoxyphenyl)-3-pyridinyl]pentanoic acid (PubChem CID 148728264) has the molecular formula C32H43N3O5 and a molecular weight of 549.71 g/mol. Its IUPAC name is (3S)-5-oxo-5-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]-3-[5-(4-propoxyphenyl)-3-pyridinyl]pentanoic acid.

Molecular Properties

• Compound Name: (3S)-5-oxo-5-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]-3-[5-(4-propoxyphenyl)-3-pyridinyl]pentanoic acid
• PubChem CID: 148728264
• Molecular Formula: C32H43N3O5
• Molecular Weight: 549.71 g/mol
• Exact Mass: 549.32
• IUPAC Name: (3S)-5-oxo-5-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]-3-[5-(4-propoxyphenyl)-3-pyridinyl]pentanoic acid
• SMILES: CCCOc1ccc(-c2cncc([C@H](CC(=O)O)CC(=O)[C@@H]3CCCN(C(=O)CCC4CCNCC4)C3)c2)cc1
• InChI: InChI=1S/C32H43N3O5/c1-2-16-40-29-8-6-24(7-9-29)27-17-28(21-34-20-27)26(19-32(38)39)18-30(36)25-4-3-15-35(22-25)31(37)10-5-23-11-13-33-14-12-23/h6-9,17,20-21,23,25-26,33H,2-5,10-16,18-19,22H2,1H3,(H,38,39)/t25-,26+/m1/s1
• InChIKey: OALGBJBPYNKGCI-FTJBHMTQSA-N
• XLogP: 5.07
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.71
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-5-oxo-5-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]-3-[5-(4-propoxyphenyl)-3-pyridinyl]pentanoic acid?

The IUPAC name of (3S)-5-oxo-5-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]-3-[5-(4-propoxyphenyl)-3-pyridinyl]pentanoic acid (CID 148728264) is (3S)-5-oxo-5-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]-3-[5-(4-propoxyphenyl)-3-pyridinyl]pentanoic acid.

What is the SMILES notation for (3S)-5-oxo-5-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]-3-[5-(4-propoxyphenyl)-3-pyridinyl]pentanoic acid?

The canonical SMILES for (3S)-5-oxo-5-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]-3-[5-(4-propoxyphenyl)-3-pyridinyl]pentanoic acid is CCCOc1ccc(-c2cncc([C@H](CC(=O)O)CC(=O)[C@@H]3CCCN(C(=O)CCC4CCNCC4)C3)c2)cc1.

What is the InChIKey of (3S)-5-oxo-5-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]-3-[5-(4-propoxyphenyl)-3-pyridinyl]pentanoic acid?

The InChIKey is OALGBJBPYNKGCI-FTJBHMTQSA-N. The full InChI is InChI=1S/C32H43N3O5/c1-2-16-40-29-8-6-24(7-9-29)27-17-28(21-34-20-27)26(19-32(38)39)18-30(36)25-4-3-15-35(22-25)31(37)10-5-23-11-13-33-14-12-23/h6-9,17,20-21,23,25-26,33H,2-5,10-16,18-19,22H2,1H3,(H,38,39)/t25-,26+/m1/s1.

What are the key properties of (3S)-5-oxo-5-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]-3-[5-(4-propoxyphenyl)-3-pyridinyl]pentanoic acid?

(3S)-5-oxo-5-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]-3-[5-(4-propoxyphenyl)-3-pyridinyl]pentanoic acid has a molecular weight of 549.71 g/mol, XLogP of 5.07, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-oxo-5-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]-3-[5-(4-propoxyphenyl)-3-pyridinyl]pentanoic acid is sourced from PubChem (CID 148728264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).