benzyl 3-[2-(1-carbamimidoylpiperidin-3-yl)ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate

C36H48N6O5 — CID 20715997

About benzyl 3-[2-(1-carbamimidoylpiperidin-3-yl)ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate

benzyl 3-[2-(1-carbamimidoylpiperidin-3-yl)ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate (PubChem CID 20715997) has the molecular formula C36H48N6O5 and a molecular weight of 644.82 g/mol. Its IUPAC name is benzyl 3-[2-(1-carbamimidoylpiperidin-3-yl)ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[2-(1-carbamimidoylpiperidin-3-yl)ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate
• PubChem CID: 20715997
• Molecular Formula: C36H48N6O5
• Molecular Weight: 644.82 g/mol
• Exact Mass: 644.37
• IUPAC Name: benzyl 3-[2-(1-carbamimidoylpiperidin-3-yl)ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate
• SMILES: [H]/N=C(\N)N1CCCC(CCC2C(=O)N(C(=O)N3CCN(C(=O)CCCCCc4ccccc4)CC3)C2C(=O)OCc2ccccc2)C1
• InChI: InChI=1S/C36H48N6O5/c37-35(38)41-20-10-16-28(25-41)18-19-30-32(34(45)47-26-29-14-7-2-8-15-29)42(33(30)44)36(46)40-23-21-39(22-24-40)31(43)17-9-3-6-13-27-11-4-1-5-12-27/h1-2,4-5,7-8,11-12,14-15,28,30,32H,3,6,9-10,13,16-26H2,(H3,37,38)
• InChIKey: QIFPQVGMRNNVNP-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 140.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.82
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-(1-carbamimidoylpiperidin-3-yl)ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate?

The IUPAC name of benzyl 3-[2-(1-carbamimidoylpiperidin-3-yl)ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate (CID 20715997) is benzyl 3-[2-(1-carbamimidoylpiperidin-3-yl)ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate.

What is the SMILES notation for benzyl 3-[2-(1-carbamimidoylpiperidin-3-yl)ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate?

The canonical SMILES for benzyl 3-[2-(1-carbamimidoylpiperidin-3-yl)ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate is [H]/N=C(\N)N1CCCC(CCC2C(=O)N(C(=O)N3CCN(C(=O)CCCCCc4ccccc4)CC3)C2C(=O)OCc2ccccc2)C1.

What is the InChIKey of benzyl 3-[2-(1-carbamimidoylpiperidin-3-yl)ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate?

The InChIKey is QIFPQVGMRNNVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N6O5/c37-35(38)41-20-10-16-28(25-41)18-19-30-32(34(45)47-26-29-14-7-2-8-15-29)42(33(30)44)36(46)40-23-21-39(22-24-40)31(43)17-9-3-6-13-27-11-4-1-5-12-27/h1-2,4-5,7-8,11-12,14-15,28,30,32H,3,6,9-10,13,16-26H2,(H3,37,38).

What are the key properties of benzyl 3-[2-(1-carbamimidoylpiperidin-3-yl)ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate?

benzyl 3-[2-(1-carbamimidoylpiperidin-3-yl)ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate has a molecular weight of 644.82 g/mol, XLogP of 4.01, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[2-(1-carbamimidoylpiperidin-3-yl)ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate is sourced from PubChem (CID 20715997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).