methyl (E)-4-[[2-[[2-[cyclobutanecarbonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate

C31H40N4O5 — CID 168940141

About methyl (E)-4-[[2-[[2-[cyclobutanecarbonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate

methyl (E)-4-[[2-[[2-[cyclobutanecarbonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate (PubChem CID 168940141) has the molecular formula C31H40N4O5 and a molecular weight of 548.68 g/mol. Its IUPAC name is methyl (E)-4-[[2-[[2-[cyclobutanecarbonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-4-[[2-[[2-[cyclobutanecarbonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate
• PubChem CID: 168940141
• Molecular Formula: C31H40N4O5
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.30
• IUPAC Name: methyl (E)-4-[[2-[[2-[cyclobutanecarbonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate
• SMILES: COC(=O)/C=C/CNC(=O)CNC(=O)CN(C(=O)C1CCC1)C1CCN(C(C)c2cccc3ccccc23)CC1
• InChI: InChI=1S/C31H40N4O5/c1-22(26-13-6-9-23-8-3-4-12-27(23)26)34-18-15-25(16-19-34)35(31(39)24-10-5-11-24)21-29(37)33-20-28(36)32-17-7-14-30(38)40-2/h3-4,6-9,12-14,22,24-25H,5,10-11,15-21H2,1-2H3,(H,32,36)(H,33,37)/b14-7+
• InChIKey: AVVKKSWCDYSHKI-VGOFMYFVSA-N
• XLogP: 2.96
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[2-[[2-[cyclobutanecarbonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate?

The IUPAC name of methyl (E)-4-[[2-[[2-[cyclobutanecarbonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate (CID 168940141) is methyl (E)-4-[[2-[[2-[cyclobutanecarbonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate.

What is the SMILES notation for methyl (E)-4-[[2-[[2-[cyclobutanecarbonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate?

The canonical SMILES for methyl (E)-4-[[2-[[2-[cyclobutanecarbonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate is COC(=O)/C=C/CNC(=O)CNC(=O)CN(C(=O)C1CCC1)C1CCN(C(C)c2cccc3ccccc23)CC1.

What is the InChIKey of methyl (E)-4-[[2-[[2-[cyclobutanecarbonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate?

The InChIKey is AVVKKSWCDYSHKI-VGOFMYFVSA-N. The full InChI is InChI=1S/C31H40N4O5/c1-22(26-13-6-9-23-8-3-4-12-27(23)26)34-18-15-25(16-19-34)35(31(39)24-10-5-11-24)21-29(37)33-20-28(36)32-17-7-14-30(38)40-2/h3-4,6-9,12-14,22,24-25H,5,10-11,15-21H2,1-2H3,(H,32,36)(H,33,37)/b14-7+.

What are the key properties of methyl (E)-4-[[2-[[2-[cyclobutanecarbonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate?

methyl (E)-4-[[2-[[2-[cyclobutanecarbonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate has a molecular weight of 548.68 g/mol, XLogP of 2.96, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-4-[[2-[[2-[cyclobutanecarbonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate is sourced from PubChem (CID 168940141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).