tert-butyl (4R,5S)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidine-2-carboxylate

C31H53N3O5Si — CID 57019020

About tert-butyl (4R,5S)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidine-2-carboxylate

tert-butyl (4R,5S)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidine-2-carboxylate (PubChem CID 57019020) has the molecular formula C31H53N3O5Si and a molecular weight of 575.87 g/mol. Its IUPAC name is tert-butyl (4R,5S)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R,5S)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidine-2-carboxylate
• PubChem CID: 57019020
• Molecular Formula: C31H53N3O5Si
• Molecular Weight: 575.87 g/mol
• Exact Mass: 575.38
• IUPAC Name: tert-butyl (4R,5S)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidine-2-carboxylate
• SMILES: CCC(CC)C[C@H](NC(C)=O)[C@H]1[C@H](NC(=O)OCC[Si](C)(C)C)CC(C(=O)OC(C)(C)C)N1Cc1ccccc1
• InChI: InChI=1S/C31H53N3O5Si/c1-10-23(11-2)19-25(32-22(3)35)28-26(33-30(37)38-17-18-40(7,8)9)20-27(29(36)39-31(4,5)6)34(28)21-24-15-13-12-14-16-24/h12-16,23,25-28H,10-11,17-21H2,1-9H3,(H,32,35)(H,33,37)/t25-,26+,27?,28-/m0/s1
• InChIKey: ITRVVQZJWOQXDB-SHDBXLOZSA-N
• XLogP: 5.74
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.87
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5S)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl (4R,5S)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidine-2-carboxylate (CID 57019020) is tert-butyl (4R,5S)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidine-2-carboxylate.

What is the SMILES notation for tert-butyl (4R,5S)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl (4R,5S)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidine-2-carboxylate is CCC(CC)C[C@H](NC(C)=O)[C@H]1[C@H](NC(=O)OCC[Si](C)(C)C)CC(C(=O)OC(C)(C)C)N1Cc1ccccc1.

What is the InChIKey of tert-butyl (4R,5S)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidine-2-carboxylate?

The InChIKey is ITRVVQZJWOQXDB-SHDBXLOZSA-N. The full InChI is InChI=1S/C31H53N3O5Si/c1-10-23(11-2)19-25(32-22(3)35)28-26(33-30(37)38-17-18-40(7,8)9)20-27(29(36)39-31(4,5)6)34(28)21-24-15-13-12-14-16-24/h12-16,23,25-28H,10-11,17-21H2,1-9H3,(H,32,35)(H,33,37)/t25-,26+,27?,28-/m0/s1.

What are the key properties of tert-butyl (4R,5S)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidine-2-carboxylate?

tert-butyl (4R,5S)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidine-2-carboxylate has a molecular weight of 575.87 g/mol, XLogP of 5.74, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,5S)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidine-2-carboxylate is sourced from PubChem (CID 57019020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).