(2R)-2-[[4-(3-methylbutoxy)benzoyl]amino]-2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

C29H44N4O6 — CID 91206384

About (2R)-2-[[4-(3-methylbutoxy)benzoyl]amino]-2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

(2R)-2-[[4-(3-methylbutoxy)benzoyl]amino]-2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 91206384) has the molecular formula C29H44N4O6 and a molecular weight of 544.69 g/mol. Its IUPAC name is (2R)-2-[[4-(3-methylbutoxy)benzoyl]amino]-2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[4-(3-methylbutoxy)benzoyl]amino]-2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
• PubChem CID: 91206384
• Molecular Formula: C29H44N4O6
• Molecular Weight: 544.69 g/mol
• Exact Mass: 544.33
• IUPAC Name: (2R)-2-[[4-(3-methylbutoxy)benzoyl]amino]-2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
• SMILES: CC(C)CCOc1ccc(C(=O)N[C@@](C)(NC(=O)C2CCCN(C(=O)CCC3CCNCC3)C2)C(=O)O)cc1
• InChI: InChI=1S/C29H44N4O6/c1-20(2)14-18-39-24-9-7-22(8-10-24)26(35)31-29(3,28(37)38)32-27(36)23-5-4-17-33(19-23)25(34)11-6-21-12-15-30-16-13-21/h7-10,20-21,23,30H,4-6,11-19H2,1-3H3,(H,31,35)(H,32,36)(H,37,38)/t23?,29-/m0/s1
• InChIKey: SNLZCBSGZXMRIE-IZCXSWDTSA-N
• XLogP: 2.78
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.69
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(3-methylbutoxy)benzoyl]amino]-2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?

The IUPAC name of (2R)-2-[[4-(3-methylbutoxy)benzoyl]amino]-2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (CID 91206384) is (2R)-2-[[4-(3-methylbutoxy)benzoyl]amino]-2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2R)-2-[[4-(3-methylbutoxy)benzoyl]amino]-2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?

The canonical SMILES for (2R)-2-[[4-(3-methylbutoxy)benzoyl]amino]-2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is CC(C)CCOc1ccc(C(=O)N[C@@](C)(NC(=O)C2CCCN(C(=O)CCC3CCNCC3)C2)C(=O)O)cc1.

What is the InChIKey of (2R)-2-[[4-(3-methylbutoxy)benzoyl]amino]-2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?

The InChIKey is SNLZCBSGZXMRIE-IZCXSWDTSA-N. The full InChI is InChI=1S/C29H44N4O6/c1-20(2)14-18-39-24-9-7-22(8-10-24)26(35)31-29(3,28(37)38)32-27(36)23-5-4-17-33(19-23)25(34)11-6-21-12-15-30-16-13-21/h7-10,20-21,23,30H,4-6,11-19H2,1-3H3,(H,31,35)(H,32,36)(H,37,38)/t23?,29-/m0/s1.

What are the key properties of (2R)-2-[[4-(3-methylbutoxy)benzoyl]amino]-2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?

(2R)-2-[[4-(3-methylbutoxy)benzoyl]amino]-2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 544.69 g/mol, XLogP of 2.78, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-(3-methylbutoxy)benzoyl]amino]-2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 91206384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).