4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]amino]amino]methyl]piperidine-1-carboxylic acid

C28H44N4O8 — CID 67122790

About 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]amino]amino]methyl]piperidine-1-carboxylic acid

4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]amino]amino]methyl]piperidine-1-carboxylic acid (PubChem CID 67122790) has the molecular formula C28H44N4O8 and a molecular weight of 564.68 g/mol. Its IUPAC name is 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]amino]amino]methyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]amino]amino]methyl]piperidine-1-carboxylic acid
• PubChem CID: 67122790
• Molecular Formula: C28H44N4O8
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.32
• IUPAC Name: 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]amino]amino]methyl]piperidine-1-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N[C@H](CNN(CC1CCN(C(=O)O)CC1)C(=O)OC(C)(C)C)CC(=O)OCc1ccccc1
• InChI: InChI=1S/C28H44N4O8/c1-27(2,3)39-24(34)30-22(16-23(33)38-19-21-10-8-7-9-11-21)17-29-32(26(37)40-28(4,5)6)18-20-12-14-31(15-13-20)25(35)36/h7-11,20,22,29H,12-19H2,1-6H3,(H,30,34)(H,35,36)/t22-/m0/s1
• InChIKey: AUUPQZYSVAFZRE-QFIPXVFZSA-N
• XLogP: 4.14
• TPSA: 146.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]amino]amino]methyl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]amino]amino]methyl]piperidine-1-carboxylic acid (CID 67122790) is 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]amino]amino]methyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]amino]amino]methyl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]amino]amino]methyl]piperidine-1-carboxylic acid is CC(C)(C)OC(=O)N[C@H](CNN(CC1CCN(C(=O)O)CC1)C(=O)OC(C)(C)C)CC(=O)OCc1ccccc1.

What is the InChIKey of 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]amino]amino]methyl]piperidine-1-carboxylic acid?

The InChIKey is AUUPQZYSVAFZRE-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H44N4O8/c1-27(2,3)39-24(34)30-22(16-23(33)38-19-21-10-8-7-9-11-21)17-29-32(26(37)40-28(4,5)6)18-20-12-14-31(15-13-20)25(35)36/h7-11,20,22,29H,12-19H2,1-6H3,(H,30,34)(H,35,36)/t22-/m0/s1.

What are the key properties of 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]amino]amino]methyl]piperidine-1-carboxylic acid?

4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]amino]amino]methyl]piperidine-1-carboxylic acid has a molecular weight of 564.68 g/mol, XLogP of 4.14, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]amino]amino]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67122790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).