methyl (E)-4-[[2-[[2-[3-methylbutanoyl-[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate

C31H42N4O5 — CID 168940035

About methyl (E)-4-[[2-[[2-[3-methylbutanoyl-[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate

methyl (E)-4-[[2-[[2-[3-methylbutanoyl-[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate (PubChem CID 168940035) has the molecular formula C31H42N4O5 and a molecular weight of 550.70 g/mol. Its IUPAC name is methyl (E)-4-[[2-[[2-[3-methylbutanoyl-[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-4-[[2-[[2-[3-methylbutanoyl-[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate
• PubChem CID: 168940035
• Molecular Formula: C31H42N4O5
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.32
• IUPAC Name: methyl (E)-4-[[2-[[2-[3-methylbutanoyl-[1-[(1R)-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)CC(C)C)C1CCN([C@H](C)c2cccc3ccccc23)CC1
• InChI: InChI=1S/C31H42N4O5/c1-22(2)19-30(38)35(21-29(37)33-20-28(36)32-16-8-13-31(39)40-4)25-14-17-34(18-15-25)23(3)26-12-7-10-24-9-5-6-11-27(24)26/h5-13,22-23,25H,14-21H2,1-4H3,(H,32,36)(H,33,37)/b13-8+/t23-/m1/s1
• InChIKey: QQAQCBZNMHZOFY-IYJBSMEOSA-N
• XLogP: 3.20
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	3.20
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-[3-methylbutanoyl-[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate?

The IUPAC name of methyl (E)-4-[[2-[[2-[3-methylbutanoyl-[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate (CID 168940035) is methyl (E)-4-[[2-[[2-[3-methylbutanoyl-[1-[(1R)-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-[3-methylbutanoyl-[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate?

The canonical SMILES for methyl (E)-4-[[2-[[2-[3-methylbutanoyl-[1-[(1R)-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)CC(C)C)C1CCN([C@H](C)c2cccc3ccccc23)CC1.

What is the InChIKey of methyl (E)-4-[[2-[[2-[3-methylbutanoyl-[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate?

The InChIKey is QQAQCBZNMHZOFY-IYJBSMEOSA-N. The full InChI is InChI=1S/C31H42N4O5/c1-22(2)19-30(38)35(21-29(37)33-20-28(36)32-16-8-13-31(39)40-4)25-14-17-34(18-15-25)23(3)26-12-7-10-24-9-5-6-11-27(24)26/h5-13,22-23,25H,14-21H2,1-4H3,(H,32,36)(H,33,37)/b13-8+/t23-/m1/s1.

What are the key properties of methyl (E)-4-[[2-[[2-[3-methylbutanoyl-[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate?

methyl (E)-4-[[2-[[2-[3-methylbutanoyl-[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate has a molecular weight of 550.70 g/mol, XLogP of 3.20, 12 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-[3-methylbutanoyl-[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate is sourced from PubChem (CID 168940035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).