tert-butyl 4-[11-[[(2S)-3-hydroxy-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]propanoyl]amino]undecanoyl]piperazine-1-carboxylate

C35H63N7O7 — CID 24983197

About tert-butyl 4-[11-[[(2S)-3-hydroxy-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]propanoyl]amino]undecanoyl]piperazine-1-carboxylate

tert-butyl 4-[11-[[(2S)-3-hydroxy-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]propanoyl]amino]undecanoyl]piperazine-1-carboxylate (PubChem CID 24983197) has the molecular formula C35H63N7O7 and a molecular weight of 693.93 g/mol. Its IUPAC name is tert-butyl 4-[11-[[(2S)-3-hydroxy-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]propanoyl]amino]undecanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[11-[[(2S)-3-hydroxy-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]propanoyl]amino]undecanoyl]piperazine-1-carboxylate
• PubChem CID: 24983197
• Molecular Formula: C35H63N7O7
• Molecular Weight: 693.93 g/mol
• Exact Mass: 693.48
• IUPAC Name: tert-butyl 4-[11-[[(2S)-3-hydroxy-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]propanoyl]amino]undecanoyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)NCCCCCc1cn([C@@H](CO)C(=O)NCCCCCCCCCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1
• InChI: InChI=1S/C35H63N7O7/c1-34(2,3)48-32(46)37-21-17-13-14-18-28-26-42(39-38-28)29(27-43)31(45)36-20-16-12-10-8-7-9-11-15-19-30(44)40-22-24-41(25-23-40)33(47)49-35(4,5)6/h26,29,43H,7-25,27H2,1-6H3,(H,36,45)(H,37,46)/t29-/m0/s1
• InChIKey: ZEWFDRRNFOUMJZ-LJAQVGFWSA-N
• XLogP: 4.76
• TPSA: 168.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.93
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[11-[[(2S)-3-hydroxy-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]propanoyl]amino]undecanoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[11-[[(2S)-3-hydroxy-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]propanoyl]amino]undecanoyl]piperazine-1-carboxylate (CID 24983197) is tert-butyl 4-[11-[[(2S)-3-hydroxy-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]propanoyl]amino]undecanoyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[11-[[(2S)-3-hydroxy-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]propanoyl]amino]undecanoyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[11-[[(2S)-3-hydroxy-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]propanoyl]amino]undecanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)NCCCCCc1cn([C@@H](CO)C(=O)NCCCCCCCCCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1.

What is the InChIKey of tert-butyl 4-[11-[[(2S)-3-hydroxy-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]propanoyl]amino]undecanoyl]piperazine-1-carboxylate?

The InChIKey is ZEWFDRRNFOUMJZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H63N7O7/c1-34(2,3)48-32(46)37-21-17-13-14-18-28-26-42(39-38-28)29(27-43)31(45)36-20-16-12-10-8-7-9-11-15-19-30(44)40-22-24-41(25-23-40)33(47)49-35(4,5)6/h26,29,43H,7-25,27H2,1-6H3,(H,36,45)(H,37,46)/t29-/m0/s1.

What are the key properties of tert-butyl 4-[11-[[(2S)-3-hydroxy-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]propanoyl]amino]undecanoyl]piperazine-1-carboxylate?

tert-butyl 4-[11-[[(2S)-3-hydroxy-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]propanoyl]amino]undecanoyl]piperazine-1-carboxylate has a molecular weight of 693.93 g/mol, XLogP of 4.76, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[11-[[(2S)-3-hydroxy-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]propanoyl]amino]undecanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 24983197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).