2-[ethyl-[3-[[4-(3-pyrrolidin-1-ylpropyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid

C21H38N4O3 — CID 122026129

About 2-[ethyl-[3-[[4-(3-pyrrolidin-1-ylpropyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[[4-(3-pyrrolidin-1-ylpropyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid (PubChem CID 122026129) has the molecular formula C21H38N4O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is 2-[ethyl-[3-[[4-(3-pyrrolidin-1-ylpropyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[ethyl-[3-[[4-(3-pyrrolidin-1-ylpropyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
• PubChem CID: 122026129
• Molecular Formula: C21H38N4O3
• Molecular Weight: 394.56 g/mol
• Exact Mass: 394.29
• IUPAC Name: 2-[ethyl-[3-[[4-(3-pyrrolidin-1-ylpropyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
• SMILES: CCN(CC(=O)O)C1CC(NC(=O)N2CCC(CCCN3CCCC3)CC2)C1
• InChI: InChI=1S/C21H38N4O3/c1-2-24(16-20(26)27)19-14-18(15-19)22-21(28)25-12-7-17(8-13-25)6-5-11-23-9-3-4-10-23/h17-19H,2-16H2,1H3,(H,22,28)(H,26,27)
• InChIKey: KDBJVVZITUBGOH-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 76.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.56
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[[4-(3-pyrrolidin-1-ylpropyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid?

The IUPAC name of 2-[ethyl-[3-[[4-(3-pyrrolidin-1-ylpropyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid (CID 122026129) is 2-[ethyl-[3-[[4-(3-pyrrolidin-1-ylpropyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid.

What is the SMILES notation for 2-[ethyl-[3-[[4-(3-pyrrolidin-1-ylpropyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid?

The canonical SMILES for 2-[ethyl-[3-[[4-(3-pyrrolidin-1-ylpropyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)N2CCC(CCCN3CCCC3)CC2)C1.

What is the InChIKey of 2-[ethyl-[3-[[4-(3-pyrrolidin-1-ylpropyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid?

The InChIKey is KDBJVVZITUBGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O3/c1-2-24(16-20(26)27)19-14-18(15-19)22-21(28)25-12-7-17(8-13-25)6-5-11-23-9-3-4-10-23/h17-19H,2-16H2,1H3,(H,22,28)(H,26,27).

What are the key properties of 2-[ethyl-[3-[[4-(3-pyrrolidin-1-ylpropyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid?

2-[ethyl-[3-[[4-(3-pyrrolidin-1-ylpropyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid has a molecular weight of 394.56 g/mol, XLogP of 2.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[ethyl-[3-[[4-(3-pyrrolidin-1-ylpropyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122026129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).