tert-butyl (2S)-1-[(2R)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-5-pentyloxolan-3-yl)hexanoyl]pyrrolidine-2-carboxylate

C29H51N3O7 — CID 57130139

About tert-butyl (2S)-1-[(2R)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-5-pentyloxolan-3-yl)hexanoyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[(2R)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-5-pentyloxolan-3-yl)hexanoyl]pyrrolidine-2-carboxylate (PubChem CID 57130139) has the molecular formula C29H51N3O7 and a molecular weight of 553.74 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(2R)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-5-pentyloxolan-3-yl)hexanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-1-[(2R)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-5-pentyloxolan-3-yl)hexanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 57130139
• Molecular Formula: C29H51N3O7
• Molecular Weight: 553.74 g/mol
• Exact Mass: 553.37
• IUPAC Name: tert-butyl (2S)-1-[(2R)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-5-pentyloxolan-3-yl)hexanoyl]pyrrolidine-2-carboxylate
• SMILES: CCCCCC1CC([C@@](CCCCN)(NC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)OC(C)(C)C)C(=O)O1
• InChI: InChI=1S/C29H51N3O7/c1-8-9-10-14-20-19-21(23(33)37-20)29(16-11-12-17-30,31-26(36)39-28(5,6)7)25(35)32-18-13-15-22(32)24(34)38-27(2,3)4/h20-22H,8-19,30H2,1-7H3,(H,31,36)/t20?,21?,22-,29+/m0/s1
• InChIKey: WGRPOONAEBJACQ-DWDODOEFSA-N
• XLogP: 4.22
• TPSA: 137.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.74
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[(2R)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-5-pentyloxolan-3-yl)hexanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl (2S)-1-[(2R)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-5-pentyloxolan-3-yl)hexanoyl]pyrrolidine-2-carboxylate (CID 57130139) is tert-butyl (2S)-1-[(2R)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-5-pentyloxolan-3-yl)hexanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for tert-butyl (2S)-1-[(2R)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-5-pentyloxolan-3-yl)hexanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl (2S)-1-[(2R)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-5-pentyloxolan-3-yl)hexanoyl]pyrrolidine-2-carboxylate is CCCCCC1CC([C@@](CCCCN)(NC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)OC(C)(C)C)C(=O)O1.

What is the InChIKey of tert-butyl (2S)-1-[(2R)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-5-pentyloxolan-3-yl)hexanoyl]pyrrolidine-2-carboxylate?

The InChIKey is WGRPOONAEBJACQ-DWDODOEFSA-N. The full InChI is InChI=1S/C29H51N3O7/c1-8-9-10-14-20-19-21(23(33)37-20)29(16-11-12-17-30,31-26(36)39-28(5,6)7)25(35)32-18-13-15-22(32)24(34)38-27(2,3)4/h20-22H,8-19,30H2,1-7H3,(H,31,36)/t20?,21?,22-,29+/m0/s1.

What are the key properties of tert-butyl (2S)-1-[(2R)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-5-pentyloxolan-3-yl)hexanoyl]pyrrolidine-2-carboxylate?

tert-butyl (2S)-1-[(2R)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-5-pentyloxolan-3-yl)hexanoyl]pyrrolidine-2-carboxylate has a molecular weight of 553.74 g/mol, XLogP of 4.22, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-1-[(2R)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-5-pentyloxolan-3-yl)hexanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 57130139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).