4-[3-[(3R)-3-[[(1S)-1-[5-[2-(4-methylphenyl)sulfonyloxyethoxy]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid

C36H50N4O10S — CID 89407763

About 4-[3-[(3R)-3-[[(1S)-1-[5-[2-(4-methylphenyl)sulfonyloxyethoxy]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid

4-[3-[(3R)-3-[[(1S)-1-[5-[2-(4-methylphenyl)sulfonyloxyethoxy]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid (PubChem CID 89407763) has the molecular formula C36H50N4O10S and a molecular weight of 730.88 g/mol. Its IUPAC name is 4-[3-[(3R)-3-[[(1S)-1-[5-[2-(4-methylphenyl)sulfonyloxyethoxy]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[(3R)-3-[[(1S)-1-[5-[2-(4-methylphenyl)sulfonyloxyethoxy]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid
• PubChem CID: 89407763
• Molecular Formula: C36H50N4O10S
• Molecular Weight: 730.88 g/mol
• Exact Mass: 730.32
• IUPAC Name: 4-[3-[(3R)-3-[[(1S)-1-[5-[2-(4-methylphenyl)sulfonyloxyethoxy]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid
• SMILES: Cc1ccc(S(=O)(=O)OCCOc2cncc([C@H](CC(=O)OC(C)(C)C)NC(=O)[C@@H]3CCCN(C(=O)CCC4CCN(C(=O)O)CC4)C3)c2)cc1
• InChI: InChI=1S/C36H50N4O10S/c1-25-7-10-30(11-8-25)51(46,47)49-19-18-48-29-20-28(22-37-23-29)31(21-33(42)50-36(2,3)4)38-34(43)27-6-5-15-40(24-27)32(41)12-9-26-13-16-39(17-14-26)35(44)45/h7-8,10-11,20,22-23,26-27,31H,5-6,9,12-19,21,24H2,1-4H3,(H,38,43)(H,44,45)/t27-,31+/m1/s1
• InChIKey: RBYVHHSCCJHKKT-JOMNFKBKSA-N
• XLogP: 4.47
• TPSA: 181.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	730.88
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3R)-3-[[(1S)-1-[5-[2-(4-methylphenyl)sulfonyloxyethoxy]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[3-[(3R)-3-[[(1S)-1-[5-[2-(4-methylphenyl)sulfonyloxyethoxy]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid (CID 89407763) is 4-[3-[(3R)-3-[[(1S)-1-[5-[2-(4-methylphenyl)sulfonyloxyethoxy]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[3-[(3R)-3-[[(1S)-1-[5-[2-(4-methylphenyl)sulfonyloxyethoxy]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[3-[(3R)-3-[[(1S)-1-[5-[2-(4-methylphenyl)sulfonyloxyethoxy]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid is Cc1ccc(S(=O)(=O)OCCOc2cncc([C@H](CC(=O)OC(C)(C)C)NC(=O)[C@@H]3CCCN(C(=O)CCC4CCN(C(=O)O)CC4)C3)c2)cc1.

What is the InChIKey of 4-[3-[(3R)-3-[[(1S)-1-[5-[2-(4-methylphenyl)sulfonyloxyethoxy]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid?

The InChIKey is RBYVHHSCCJHKKT-JOMNFKBKSA-N. The full InChI is InChI=1S/C36H50N4O10S/c1-25-7-10-30(11-8-25)51(46,47)49-19-18-48-29-20-28(22-37-23-29)31(21-33(42)50-36(2,3)4)38-34(43)27-6-5-15-40(24-27)32(41)12-9-26-13-16-39(17-14-26)35(44)45/h7-8,10-11,20,22-23,26-27,31H,5-6,9,12-19,21,24H2,1-4H3,(H,38,43)(H,44,45)/t27-,31+/m1/s1.

What are the key properties of 4-[3-[(3R)-3-[[(1S)-1-[5-[2-(4-methylphenyl)sulfonyloxyethoxy]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid?

4-[3-[(3R)-3-[[(1S)-1-[5-[2-(4-methylphenyl)sulfonyloxyethoxy]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid has a molecular weight of 730.88 g/mol, XLogP of 4.47, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(3R)-3-[[(1S)-1-[5-[2-(4-methylphenyl)sulfonyloxyethoxy]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 89407763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).