tert-butyl N-[3-[[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

C31H44FN3O5 — CID 72544830

About tert-butyl N-[3-[[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

tert-butyl N-[3-[[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (PubChem CID 72544830) has the molecular formula C31H44FN3O5 and a molecular weight of 557.71 g/mol. Its IUPAC name is tert-butyl N-[3-[[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
• PubChem CID: 72544830
• Molecular Formula: C31H44FN3O5
• Molecular Weight: 557.71 g/mol
• Exact Mass: 557.33
• IUPAC Name: tert-butyl N-[3-[[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
• SMILES: C[C@H](C(=O)NCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1ccc(-c2ccccc2)c(F)c1
• InChI: InChI=1S/C31H44FN3O5/c1-22(24-15-16-25(26(32)21-24)23-13-9-8-10-14-23)27(36)33-17-11-19-35(29(38)40-31(5,6)7)20-12-18-34-28(37)39-30(2,3)4/h8-10,13-16,21-22H,11-12,17-20H2,1-7H3,(H,33,36)(H,34,37)/t22-/m0/s1
• InChIKey: DZYAYKVDZGAVLT-QFIPXVFZSA-N
• XLogP: 6.25
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.71
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (CID 72544830) is tert-butyl N-[3-[[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is C[C@H](C(=O)NCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1ccc(-c2ccccc2)c(F)c1.

What is the InChIKey of tert-butyl N-[3-[[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?

The InChIKey is DZYAYKVDZGAVLT-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H44FN3O5/c1-22(24-15-16-25(26(32)21-24)23-13-9-8-10-14-23)27(36)33-17-11-19-35(29(38)40-31(5,6)7)20-12-18-34-28(37)39-30(2,3)4/h8-10,13-16,21-22H,11-12,17-20H2,1-7H3,(H,33,36)(H,34,37)/t22-/m0/s1.

What are the key properties of tert-butyl N-[3-[[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?

tert-butyl N-[3-[[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate has a molecular weight of 557.71 g/mol, XLogP of 6.25, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is sourced from PubChem (CID 72544830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).