tert-butyl 4-[11-[[(2S)-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate

C38H69N7O6 — CID 24983083

About tert-butyl 4-[11-[[(2S)-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate

tert-butyl 4-[11-[[(2S)-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate (PubChem CID 24983083) has the molecular formula C38H69N7O6 and a molecular weight of 720.01 g/mol. Its IUPAC name is tert-butyl 4-[11-[[(2S)-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[11-[[(2S)-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate
• PubChem CID: 24983083
• Molecular Formula: C38H69N7O6
• Molecular Weight: 720.01 g/mol
• Exact Mass: 719.53
• IUPAC Name: tert-butyl 4-[11-[[(2S)-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate
• SMILES: CC[C@H](C)Cc1cn([C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)NCCCCCCCCCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1
• InChI: InChI=1S/C38H69N7O6/c1-9-30(2)28-31-29-45(42-41-31)32(20-17-19-23-40-35(48)50-37(3,4)5)34(47)39-22-18-15-13-11-10-12-14-16-21-33(46)43-24-26-44(27-25-43)36(49)51-38(6,7)8/h29-30,32H,9-28H2,1-8H3,(H,39,47)(H,40,48)/t30-,32-/m0/s1
• InChIKey: OXFCPSVOHVPTFF-CDZUIXILSA-N
• XLogP: 6.81
• TPSA: 147.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.01
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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)-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[11-[[(2S)-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate (CID 24983083) is tert-butyl 4-[11-[[(2S)-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[11-[[(2S)-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[11-[[(2S)-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate is CC[C@H](C)Cc1cn([C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)NCCCCCCCCCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1.

What is the InChIKey of tert-butyl 4-[11-[[(2S)-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate?

The InChIKey is OXFCPSVOHVPTFF-CDZUIXILSA-N. The full InChI is InChI=1S/C38H69N7O6/c1-9-30(2)28-31-29-45(42-41-31)32(20-17-19-23-40-35(48)50-37(3,4)5)34(47)39-22-18-15-13-11-10-12-14-16-21-33(46)43-24-26-44(27-25-43)36(49)51-38(6,7)8/h29-30,32H,9-28H2,1-8H3,(H,39,47)(H,40,48)/t30-,32-/m0/s1.

What are the key properties of tert-butyl 4-[11-[[(2S)-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate?

tert-butyl 4-[11-[[(2S)-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate has a molecular weight of 720.01 g/mol, XLogP of 6.81, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[11-[[(2S)-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 24983083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).