4-[[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]butanoic acid

C30H42N4O5 — CID 87750203

About 4-[[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]butanoic acid

4-[[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]butanoic acid (PubChem CID 87750203) has the molecular formula C30H42N4O5 and a molecular weight of 538.69 g/mol. Its IUPAC name is 4-[[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]butanoic acid
• PubChem CID: 87750203
• Molecular Formula: C30H42N4O5
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.32
• IUPAC Name: 4-[[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]butanoic acid
• SMILES: Cc1ccc(N(C(=O)c2ccco2)C2CCN(CCC3(CC(=O)NCCCC(=O)O)CCCCC3)CC2)nc1
• InChI: InChI=1S/C30H42N4O5/c1-23-9-10-26(32-22-23)34(29(38)25-7-6-20-39-25)24-11-17-33(18-12-24)19-15-30(13-3-2-4-14-30)21-27(35)31-16-5-8-28(36)37/h6-7,9-10,20,22,24H,2-5,8,11-19,21H2,1H3,(H,31,35)(H,36,37)
• InChIKey: ABQUSJHFKXJFKM-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 115.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]butanoic acid?

The IUPAC name of 4-[[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]butanoic acid (CID 87750203) is 4-[[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]butanoic acid.

What is the SMILES notation for 4-[[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]butanoic acid?

The canonical SMILES for 4-[[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]butanoic acid is Cc1ccc(N(C(=O)c2ccco2)C2CCN(CCC3(CC(=O)NCCCC(=O)O)CCCCC3)CC2)nc1.

What is the InChIKey of 4-[[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]butanoic acid?

The InChIKey is ABQUSJHFKXJFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O5/c1-23-9-10-26(32-22-23)34(29(38)25-7-6-20-39-25)24-11-17-33(18-12-24)19-15-30(13-3-2-4-14-30)21-27(35)31-16-5-8-28(36)37/h6-7,9-10,20,22,24H,2-5,8,11-19,21H2,1H3,(H,31,35)(H,36,37).

What are the key properties of 4-[[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]butanoic acid?

4-[[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]butanoic acid has a molecular weight of 538.69 g/mol, XLogP of 4.81, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]butanoic acid is sourced from PubChem (CID 87750203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).