tert-butyl 4-[(2S)-2-[4-(2-formyloxyethyl)triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate

C25H42N6O7 — CID 88887066

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

tert-butyl 4-[(2S)-2-[4-(2-formyloxyethyl)triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate (PubChem CID 88887066) has the molecular formula C25H42N6O7 and a molecular weight of 538.65 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-2-[4-(2-formyloxyethyl)triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(2S)-2-[4-(2-formyloxyethyl)triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate
• PubChem CID: 88887066
• Molecular Formula: C25H42N6O7
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.31
• IUPAC Name: tert-butyl 4-[(2S)-2-[4-(2-formyloxyethyl)triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)NCCCC[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCOC=O)nn1
• InChI: InChI=1S/C25H42N6O7/c1-24(2,3)37-22(34)26-11-8-7-9-20(31-17-19(27-28-31)10-16-36-18-32)21(33)29-12-14-30(15-13-29)23(35)38-25(4,5)6/h17-18,20H,7-16H2,1-6H3,(H,26,34)/t20-/m0/s1
• InChIKey: WRKOCVGFKLXWKG-FQEVSTJZSA-N
• XLogP: 2.31
• TPSA: 145.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-2-[4-(2-formyloxyethyl)triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(2S)-2-[4-(2-formyloxyethyl)triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate (CID 88887066) is tert-butyl 4-[(2S)-2-[4-(2-formyloxyethyl)triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[(2S)-2-[4-(2-formyloxyethyl)triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)NCCCC[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCOC=O)nn1.

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

The InChIKey is WRKOCVGFKLXWKG-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H42N6O7/c1-24(2,3)37-22(34)26-11-8-7-9-20(31-17-19(27-28-31)10-16-36-18-32)21(33)29-12-14-30(15-13-29)23(35)38-25(4,5)6/h17-18,20H,7-16H2,1-6H3,(H,26,34)/t20-/m0/s1.

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

tert-butyl 4-[(2S)-2-[4-(2-formyloxyethyl)triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate has a molecular weight of 538.65 g/mol, XLogP of 2.31, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(2S)-2-[4-(2-formyloxyethyl)triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 88887066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).